3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid

C14H18N2O4S — CID 104936574

IUPAC3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(C#N)cc1C)CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-11(7-14(17)18)9-16-21(19,20)13-5-4-12(8-15)6-10(13)2/h4-6,11,16H,3,7,9H2,1-2H3,(H,17,18)
InChIKeyKEDMBEQJLMEQRN-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.65
Rot. Bonds7

About 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid

3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 104936574) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID104936574
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(C#N)cc1C)CC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-11(7-14(17)18)9-16-21(19,20)13-5-4-12(8-15)6-10(13)2/h4-6,11,16H,3,7,9H2,1-2H3,(H,17,18)
InChIKeyKEDMBEQJLMEQRN-UHFFFAOYSA-N
XLogP1.65
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 103836757
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066352
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid (CID 104936574) is 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid is CCC(CNS(=O)(=O)c1ccc(C#N)cc1C)CC(=O)O.
What is the InChIKey of 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is KEDMBEQJLMEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-11(7-14(17)18)9-16-21(19,20)13-5-4-12(8-15)6-10(13)2/h4-6,11,16H,3,7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 104936574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).