4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide

C16H15NO4S — CID 141413711

IUPAC4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(=O)C(C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15NO4S/c1-11(18)15(16(19)13-5-3-2-4-6-13)12-7-9-14(10-8-12)22(17,20)21/h2-10,15H,1H3,(H2,17,20,21)
InChIKeyINBIWGUFILXDPD-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.89
Rot. Bonds5

About 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide

4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide (PubChem CID 141413711) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide
PubChem CID141413711
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(=O)C(C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15NO4S/c1-11(18)15(16(19)13-5-3-2-4-6-13)12-7-9-14(10-8-12)22(17,20)21/h2-10,15H,1H3,(H2,17,20,21)
InChIKeyINBIWGUFILXDPD-UHFFFAOYSA-N
XLogP1.89
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide 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

4-benzoylbenzenesulfonamide
CID 70209200
(2R)-2-(4-sulfamoylphenyl)propanoic acid
CID 124571575
benzenesulfonamide;methanol
CID 23223292
benzenesulfonamide;2-methylpropane
CID 157350693
4-oxo-4-phenyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 41023431
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 18756147
2,3-dihydroxy-3-(4-sulfamoylphenyl)propanoic acid
CID 170824387
1,2-diphenylheptane-1,3,4-trione
CID 140640375
ethane;1-(4-sulfamoylphenyl)ethyl acetate
CID 143172857
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
potassium 4-propan-2-ylbenzenesulfonamide
CID 19095755

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide (CID 141413711) is 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide is CC(=O)C(C(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide?
The InChIKey is INBIWGUFILXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11(18)15(16(19)13-5-3-2-4-6-13)12-7-9-14(10-8-12)22(17,20)21/h2-10,15H,1H3,(H2,17,20,21).
What are the key properties of 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide?
4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 141413711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).