N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide

C12H16N2O2S — CID 61122906

IUPACN-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S/c1-4-12(3,9-13)14-17(15,16)11-7-5-10(2)6-8-11/h5-8,14H,4H2,1-3H3
InChIKeyCFRRCHRKUROZHO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.97
Rot. Bonds4

About N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide

N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 61122906) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID61122906
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S/c1-4-12(3,9-13)14-17(15,16)11-7-5-10(2)6-8-11/h5-8,14H,4H2,1-3H3
InChIKeyCFRRCHRKUROZHO-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
CID 97243604
4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide
CID 103849897
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
N-(2-cyanobutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102691103
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135071001
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
CID 61126681
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
CID 61123309

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide (CID 61122906) is N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide is CCC(C)(C#N)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is CFRRCHRKUROZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-12(3,9-13)14-17(15,16)11-7-5-10(2)6-8-11/h5-8,14H,4H2,1-3H3.
What are the key properties of N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide?
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 61122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).