4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide

C12H14N2O3S — CID 64996357

IUPAC4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
SMILESCC(C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O3S/c1-9(2)12(15)8-14-18(16,17)11-5-3-10(7-13)4-6-11/h3-6,9,14H,8H2,1-2H3
InChIKeyHTATYZYBFBMERO-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.06
Rot. Bonds5

About 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide

4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide (PubChem CID 64996357) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
PubChem CID64996357
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
SMILESCC(C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O3S/c1-9(2)12(15)8-14-18(16,17)11-5-3-10(7-13)4-6-11/h3-6,9,14H,8H2,1-2H3
InChIKeyHTATYZYBFBMERO-UHFFFAOYSA-N
XLogP1.06
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
2-[(4-tert-butylphenyl)sulfonylamino]-N-(4-cyanophenyl)acetamide
CID 113002113
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429866
N-benzyl-2-[(4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 112760070
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
2-chloroprop-2-enyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 46543973
2-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-N-propan-2-ylacetamide
CID 38943951

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide (CID 64996357) is 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide is CC(C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide?
The InChIKey is HTATYZYBFBMERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9(2)12(15)8-14-18(16,17)11-5-3-10(7-13)4-6-11/h3-6,9,14H,8H2,1-2H3.
What are the key properties of 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide?
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide has a molecular weight of 266.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide is sourced from PubChem (CID 64996357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).