2-(N-methyl-4-methylsulfonylanilino)propanenitrile

C11H14N2O2S — CID 115130040

IUPAC2-(N-methyl-4-methylsulfonylanilino)propanenitrile
SMILESCC(C#N)N(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14N2O2S/c1-9(8-12)13(2)10-4-6-11(7-5-10)16(3,14)15/h4-7,9H,1-3H3
InChIKeyXUWQHPYPQSQWDK-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.44
Rot. Bonds3

About 2-(N-methyl-4-methylsulfonylanilino)propanenitrile

2-(N-methyl-4-methylsulfonylanilino)propanenitrile (PubChem CID 115130040) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(N-methyl-4-methylsulfonylanilino)propanenitrile.

Molecular Properties

Compound Name2-(N-methyl-4-methylsulfonylanilino)propanenitrile
PubChem CID115130040
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(N-methyl-4-methylsulfonylanilino)propanenitrile
SMILESCC(C#N)N(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14N2O2S/c1-9(8-12)13(2)10-4-6-11(7-5-10)16(3,14)15/h4-7,9H,1-3H3
InChIKeyXUWQHPYPQSQWDK-UHFFFAOYSA-N
XLogP1.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl-(4-methylsulfonylphenyl)cyanamide
CID 117043233
2-(4-ethyl-N-methylanilino)propanenitrile
CID 115129945
2-(N-methyl-4-phenylanilino)propanenitrile
CID 115129991
2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 124888303
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
N'-methyl-N-(2-methylpropyl)-N'-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593739
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-(4-methylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61145734

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-methylsulfonylanilino)propanenitrile?
The IUPAC name of 2-(N-methyl-4-methylsulfonylanilino)propanenitrile (CID 115130040) is 2-(N-methyl-4-methylsulfonylanilino)propanenitrile.
What is the SMILES notation for 2-(N-methyl-4-methylsulfonylanilino)propanenitrile?
The canonical SMILES for 2-(N-methyl-4-methylsulfonylanilino)propanenitrile is CC(C#N)N(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(N-methyl-4-methylsulfonylanilino)propanenitrile?
The InChIKey is XUWQHPYPQSQWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-9(8-12)13(2)10-4-6-11(7-5-10)16(3,14)15/h4-7,9H,1-3H3.
What are the key properties of 2-(N-methyl-4-methylsulfonylanilino)propanenitrile?
2-(N-methyl-4-methylsulfonylanilino)propanenitrile has a molecular weight of 238.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-methylsulfonylanilino)propanenitrile is sourced from PubChem (CID 115130040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).