3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide

C12H14N2O3S — CID 64994464

IUPAC3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
SMILESCCC(=O)C(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O3S/c1-3-12(15)9(2)14-18(16,17)11-6-4-5-10(7-11)8-13/h4-7,9,14H,3H2,1-2H3
InChIKeyQTUZEDRDPAEZJZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.20
Rot. Bonds5

About 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide

3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide (PubChem CID 64994464) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
PubChem CID64994464
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
SMILESCCC(=O)C(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O3S/c1-3-12(15)9(2)14-18(16,17)11-6-4-5-10(7-11)8-13/h4-7,9,14H,3H2,1-2H3
InChIKeyQTUZEDRDPAEZJZ-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
CID 124588327
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270415
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 95149605

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide (CID 64994464) is 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide is CCC(=O)C(C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide?
The InChIKey is QTUZEDRDPAEZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-12(15)9(2)14-18(16,17)11-6-4-5-10(7-11)8-13/h4-7,9,14H,3H2,1-2H3.
What are the key properties of 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide?
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide has a molecular weight of 266.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64994464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).