4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid

C17H19NO4S2 — CID 67586105

IUPAC4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-7-9-15(10-8-13)24(21,22)18-12-11-16(17(19)20)23-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)
InChIKeyCOANUTOJLSQLHH-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.91
Rot. Bonds8

About 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid

4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid (PubChem CID 67586105) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid
PubChem CID67586105
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-7-9-15(10-8-13)24(21,22)18-12-11-16(17(19)20)23-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)
InChIKeyCOANUTOJLSQLHH-UHFFFAOYSA-N
XLogP2.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic 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

(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
CID 131850599
N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-N-phenylbutanamide
CID 10067092
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 24549475
N-[4-(4-aminophenyl)sulfanylpentyl]benzenesulfonamide
CID 67598790
N-(4-anilinophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46554404
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-propan-2-ylacetamide
CID 113052047
4-methyl-N-[2-[[2-[2-[(4-methylphenyl)sulfonylamino]ethylimino]-1,2-diphenylethylidene]amino]ethyl]benzenesulfonamide
CID 101498750
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid?
The IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid (CID 67586105) is 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid is Cc1ccc(S(=O)(=O)NCCC(Sc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid?
The InChIKey is COANUTOJLSQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-13-7-9-15(10-8-13)24(21,22)18-12-11-16(17(19)20)23-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20).
What are the key properties of 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid?
4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid has a molecular weight of 365.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 67586105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).