N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide

C12H15NO4S — CID 91092490

IUPACN-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC=O)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-12(2,8-9-14)11(15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeyOWWROLAEOHVRRH-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.11
Rot. Bonds5

About N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide

N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide (PubChem CID 91092490) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide
PubChem CID91092490
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC=O)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-12(2,8-9-14)11(15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeyOWWROLAEOHVRRH-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-2,2,3-trimethylbutanamide
CID 69481639
2-(aminomethyl)-N-(benzenesulfonyl)-2-ethylbutanamide
CID 103308749
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
N-[1-(benzenesulfonamido)-2-methyl-1-oxo-3-phenylpropan-2-yl]-N-methylbenzamide
CID 15895939
methyl N-(benzenesulfonyl)carbamate
CID 676519
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
3-amino-N-(benzenesulfonyl)-4,4-dimethylpentanamide
CID 103308815
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
CID 22356861
N-(benzenesulfonyl)-2-(methylamino)acetamide;hydrochloride
CID 90425402
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877
(2S)-N-(benzenesulfonyl)-2-bromopentanamide
CID 7035642
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide?
The IUPAC name of N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide (CID 91092490) is N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide.
What is the SMILES notation for N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide?
The canonical SMILES for N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide is CC(C)(CC=O)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide?
The InChIKey is OWWROLAEOHVRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(2,8-9-14)11(15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15).
What are the key properties of N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide?
N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide has a molecular weight of 269.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 91092490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).