2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid

C24H25NO4S2 — CID 23446079

IUPAC2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CSc2ccccc2)C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H25NO4S2/c1-18-12-14-21(15-13-18)31(28,29)25-23(17-30-20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23,25H,16-17H2,1H3,(H,26,27)
InChIKeyWHJRQGNVTWANDU-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.38
Rot. Bonds10

About 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid

2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid (PubChem CID 23446079) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
PubChem CID23446079
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Name2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CSc2ccccc2)C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H25NO4S2/c1-18-12-14-21(15-13-18)31(28,29)25-23(17-30-20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23,25H,16-17H2,1H3,(H,26,27)
InChIKeyWHJRQGNVTWANDU-UHFFFAOYSA-N
XLogP4.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-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

2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24799695
N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid (CID 23446079) is 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid is Cc1ccc(S(=O)(=O)NC(CSc2ccccc2)C(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid?
The InChIKey is WHJRQGNVTWANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-18-12-14-21(15-13-18)31(28,29)25-23(17-30-20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23,25H,16-17H2,1H3,(H,26,27).
What are the key properties of 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid?
2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid has a molecular weight of 455.60 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 23446079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).