ChemFOnt: Showing chemical card for ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester (CFc000222477)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:18 UTC

Chemfont ID

CFc000222477

Molecule Identification

Common Name

((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester

Definition

((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester, also known as bis(2,6-mepo)-CNS or 2,6-bis(1-methylethyl)phenyl ((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamate, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamate 2,6-bis(1-methylethyl)phenyl ester	Generator
((2,6-Bis(1-methylethyl)phenoxy)sulphonyl)carbamate 2,6-bis(1-methylethyl)phenyl ester	Generator
((2,6-Bis(1-methylethyl)phenoxy)sulphonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester	Generator
Bis(2,6-mepo)-CNS	HMDB
2,6-Bis(1-methylethyl)phenyl ((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamate	HMDB

Chemical Formula

C₂₅H₃₅NO₅S

Average Molecular Weight

461.62

Monoisotopic Molecular Weight

461.223594405

IUPAC Name

2,6-bis(propan-2-yl)phenyl N-{[2,6-bis(propan-2-yl)phenoxy]sulfonyl}carbamate

Traditional Name

2,6-diisopropylphenyl N-(2,6-diisopropylphenoxysulfonyl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=CC(C(C)C)=C1OC(=O)NS(=O)(=O)OC1=C(C=CC=C1C(C)C)C(C)C

InChI Identifier

InChI=1S/C25H35NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H,26,27)

InChI Key

MHCQGCLTFBMETG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Phenoxy compound
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.0e-05 g/L	ALOGPS
logP	5.43	ALOGPS
logP	7.87	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.3 m³·mol⁻¹	ChemAxon
Polarizability	49.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242226

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2291449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025787

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester (CFc000222477)

MOL for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D MOL for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D SDF for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D-SDF for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

PDB for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D PDB for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

SMILES for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

INCHI for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

Structure for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)

3D Structure for CFc000222477 (((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester)