ChemFOnt: Showing chemical card for (1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester (CFc000222527)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:24 UTC

Chemfont ID

CFc000222527

Molecule Identification

Common Name

(1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester

Definition

(1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a small amount of articles have been published on (1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamate cyclopentyl ester	Generator
(1-((2-Methoxy-4-(((phenylsulphonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamate cyclopentyl ester	Generator
(1-((2-Methoxy-4-(((phenylsulphonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester	Generator
Carbamic acid, (1-((2-methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)-, cyclopentyl ester	HMDB

Chemical Formula

C₂₈H₂₈N₄O₆S

Average Molecular Weight

548.61

Monoisotopic Molecular Weight

548.172955812

IUPAC Name

cyclopentyl N-[1-({4-[(benzenesulfonyl)carbamoyl]-2-methoxyphenyl}methyl)-1H-indazol-6-yl]carbamate

Traditional Name

cyclopentyl N-(1-{[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl}indazol-6-yl)carbamate

CAS Registry Number

Not Available

SMILES

COC1=C(CN2N=CC3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)

InChI Key

YRCPIXCRSAKRGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Indazole
Benzopyrazole
Benzoic acid or derivatives
Benzenesulfonyl group
Phenol ether
Benzoyl
Methoxybenzene
Phenoxy compound
Anisole
Alkyl aryl ether
Aminosulfonyl compound
Carbamic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Pyrazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Azole
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.66 m³·mol⁻¹	ChemAxon
Polarizability	56.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0242277

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115219

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester (CFc000222527)

MOL for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

3D MOL for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

3D SDF for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

3D-SDF for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

PDB for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

3D PDB for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

SMILES for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

INCHI for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

Structure for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)

3D Structure for CFc000222527 ((1-((2-Methoxy-4-(((phenylsulfonyl)amino)carbonyl)phenyl)methyl)-1H-indazol-6-yl)carbamic acid cyclopentyl ester)