4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide

C12H15NO4S — CID 64994023

IUPAC4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC(C)C(C)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(9(2)14)13-18(16,17)12-6-4-11(5-7-12)10(3)15/h4-8,13H,1-3H3
InChIKeyTVOJMZQLSISQMU-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.14
Rot. Bonds5

About 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide

4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide (PubChem CID 64994023) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide
PubChem CID64994023
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC(C)C(C)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(9(2)14)13-18(16,17)12-6-4-11(5-7-12)10(3)15/h4-8,13H,1-3H3
InChIKeyTVOJMZQLSISQMU-UHFFFAOYSA-N
XLogP1.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
4-acetyl-N-[(1S)-1-cyclopropylethyl]benzenesulfonamide
CID 8816988
4-acetyl-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816993
4-acetyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2416651
(2S)-2-[(4-acetylphenyl)sulfonylamino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301672
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939367
2-[(4-acetylphenyl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408013
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
4-acetyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113237505

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide (CID 64994023) is 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NC(C)C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide?
The InChIKey is TVOJMZQLSISQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(9(2)14)13-18(16,17)12-6-4-11(5-7-12)10(3)15/h4-8,13H,1-3H3.
What are the key properties of 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide?
4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide has a molecular weight of 269.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64994023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).