2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide

C13H18N2O2S — CID 86043309

IUPAC2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-4-11(5-2)15-18(16,17)13-8-6-7-10(3)12(13)9-14/h6-8,11,15H,4-5H2,1-3H3
InChIKeyIOJAFJIOOUAEJE-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.33
Rot. Bonds5

About 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide

2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 86043309) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID86043309
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-4-11(5-2)15-18(16,17)13-8-6-7-10(3)12(13)9-14/h6-8,11,15H,4-5H2,1-3H3
InChIKeyIOJAFJIOOUAEJE-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 86043325
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571
2-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93084103
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
CID 86797056
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
CID 80696719
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide (CID 86043309) is 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1cccc(C)c1C#N.
What is the InChIKey of 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is IOJAFJIOOUAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-11(5-2)15-18(16,17)13-8-6-7-10(3)12(13)9-14/h6-8,11,15H,4-5H2,1-3H3.
What are the key properties of 2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide?
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.33, 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-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 86043309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).