ChemFOnt: Showing chemical card for 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid (CFc000232511)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:45 UTC

Chemfont ID

CFc000232511

Molecule Identification

Common Name

2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid

Definition

2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoate	Generator
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulphanyl-2-methylpropanoate	Generator
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulphanyl-2-methylpropanoic acid	Generator

Chemical Formula

C₂₆H₃₄F₂N₂O₃S

Average Molecular Weight

492.63

Monoisotopic Molecular Weight

492.225820463

IUPAC Name

2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

Traditional Name

2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)

InChI Key

KYQNYMXQHLMADB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Aryl thioether
Thiophenol ether
Fluorobenzene
Halobenzene
Alkylarylthioether
Aryl fluoride
Aryl halide
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Organohalogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00033 g/L	ALOGPS
logP	5.86	ALOGPS
logP	7.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	135.07 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252983

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8045995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9870304

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid (CFc000232511)

MOL for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D MOL for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D SDF for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D-SDF for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

PDB for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D PDB for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

SMILES for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

INCHI for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

Structure for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D Structure for CFc000232511 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)