2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide

C13H18N2O2S — CID 86043325

IUPAC2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-4-10(2)9-15-18(16,17)13-7-5-6-11(3)12(13)8-14/h5-7,10,15H,4,9H2,1-3H3
InChIKeyKUVLMEWCTDVXCN-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.19
Rot. Bonds5

About 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide

2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 86043325) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID86043325
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-4-10(2)9-15-18(16,17)13-7-5-6-11(3)12(13)8-14/h5-7,10,15H,4,9H2,1-3H3
InChIKeyKUVLMEWCTDVXCN-UHFFFAOYSA-N
XLogP2.19
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
2-amino-N-(2-methylbutyl)benzenesulfonamide
CID 62699266
2-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 3614286
8-chloro-N-(2-methylbutyl)naphthalene-1-sulfonamide
CID 25036817
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
2-amino-4,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 62699271
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 86043325) is 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1cccc(C)c1C#N.
What is the InChIKey of 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is KUVLMEWCTDVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-10(2)9-15-18(16,17)13-7-5-6-11(3)12(13)8-14/h5-7,10,15H,4,9H2,1-3H3.
What are the key properties of 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 86043325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).