N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide

C12H16N2O2S — CID 62647600

IUPACN-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H16N2O2S/c1-3-11(7-8-13)14-17(15,16)12-6-4-5-10(2)9-12/h4-6,9,11,14H,3,7H2,1-2H3
InChIKeyURRJIUMYLGCTGP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.97
Rot. Bonds5

About N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide

N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 62647600) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
PubChem CID62647600
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H16N2O2S/c1-3-11(7-8-13)14-17(15,16)12-6-4-5-10(2)9-12/h4-6,9,11,14H,3,7H2,1-2H3
InChIKeyURRJIUMYLGCTGP-UHFFFAOYSA-N
XLogP1.97
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
CID 61123518
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide (CID 62647600) is N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide is CCC(CC#N)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is URRJIUMYLGCTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-11(7-8-13)14-17(15,16)12-6-4-5-10(2)9-12/h4-6,9,11,14H,3,7H2,1-2H3.
What are the key properties of N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide?
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 62647600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).