3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide

C17H18N2O4S — CID 175269810

IUPAC3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
SMILESCc1ccccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C17H18N2O4S/c1-12-7-5-6-10-15(12)24(22,23)19-14(16(20)17(18)21)11-13-8-3-2-4-9-13/h2-10,14,19H,11H2,1H3,(H2,18,21)
InChIKeyITAQFMSSHOLSPB-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.94
Rot. Bonds7

About 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide

3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide (PubChem CID 175269810) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
PubChem CID175269810
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
SMILESCc1ccccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C17H18N2O4S/c1-12-7-5-6-10-15(12)24(22,23)19-14(16(20)17(18)21)11-13-8-3-2-4-9-13/h2-10,14,19H,11H2,1H3,(H2,18,21)
InChIKeyITAQFMSSHOLSPB-UHFFFAOYSA-N
XLogP0.94
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide 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)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
(2-methylphenyl)sulfonylurea
CID 20975378
(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
CID 134149212
ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3287288
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
1-methyl-3-(2-methylphenyl)sulfonyl-1-(1-phenylpropan-2-yl)urea
CID 154418525

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide (CID 175269810) is 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide is Cc1ccccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide?
The InChIKey is ITAQFMSSHOLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-7-5-6-10-15(12)24(22,23)19-14(16(20)17(18)21)11-13-8-3-2-4-9-13/h2-10,14,19H,11H2,1H3,(H2,18,21).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide?
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide has a molecular weight of 346.41 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 175269810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).