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

C12H16N2O2S — CID 7510319

IUPAC3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-4-12(2,3)14-17(15,16)11-7-5-6-10(8-11)9-13/h5-8,14H,4H2,1-3H3
InChIKeyMFSQOMQPHSFCIT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.03
Rot. Bonds4

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

3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 7510319) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID7510319
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-4-12(2,3)14-17(15,16)11-7-5-6-10(8-11)9-13/h5-8,14H,4H2,1-3H3
InChIKeyMFSQOMQPHSFCIT-UHFFFAOYSA-N
XLogP2.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-amino-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 16790437
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-(2,6-difluorophenyl)benzenesulfonamide
CID 8500884

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 7510319) is 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is MFSQOMQPHSFCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-12(2,3)14-17(15,16)11-7-5-6-10(8-11)9-13/h5-8,14H,4H2,1-3H3.
What are the key properties of 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide?
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 7510319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).