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

C10H12N2O2S — CID 115130886

IUPAC2-(N-methyl-4-methylsulfonylanilino)acetonitrile
SMILESCN(CC#N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12N2O2S/c1-12(8-7-11)9-3-5-10(6-4-9)15(2,13)14/h3-6H,8H2,1-2H3
InChIKeyDQKOVTYNLVITFZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.05
Rot. Bonds3

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

2-(N-methyl-4-methylsulfonylanilino)acetonitrile (PubChem CID 115130886) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(N-methyl-4-methylsulfonylanilino)acetonitrile.

Molecular Properties

Compound Name2-(N-methyl-4-methylsulfonylanilino)acetonitrile
PubChem CID115130886
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(N-methyl-4-methylsulfonylanilino)acetonitrile
SMILESCN(CC#N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12N2O2S/c1-12(8-7-11)9-3-5-10(6-4-9)15(2,13)14/h3-6H,8H2,1-2H3
InChIKeyDQKOVTYNLVITFZ-UHFFFAOYSA-N
XLogP1.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

methyl-(4-methylsulfonylphenyl)cyanamide
CID 117043233
2-(N-methyl-4-phenylanilino)acetonitrile
CID 115130840
2-(N-methyl-4-methylsulfonylanilino)propanenitrile
CID 115130040
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
CID 115207423
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680
2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
CID 43382624
(Z)-N-(cyanomethyl)-3-(N-formyl-4-methylsulfonylanilino)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 143392017
N'-methyl-N-(2-methylpropyl)-N'-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593739
N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
CID 3870406
N-methyl-N-(4-methylsulfonylphenyl)-2-oxoacetamide
CID 115166097
N-methyl-N-(4-methylsulfonylphenyl)-2-sulfanylacetamide
CID 115167078

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-methylsulfonylanilino)acetonitrile?
The IUPAC name of 2-(N-methyl-4-methylsulfonylanilino)acetonitrile (CID 115130886) is 2-(N-methyl-4-methylsulfonylanilino)acetonitrile.
What is the SMILES notation for 2-(N-methyl-4-methylsulfonylanilino)acetonitrile?
The canonical SMILES for 2-(N-methyl-4-methylsulfonylanilino)acetonitrile is CN(CC#N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(N-methyl-4-methylsulfonylanilino)acetonitrile?
The InChIKey is DQKOVTYNLVITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-12(8-7-11)9-3-5-10(6-4-9)15(2,13)14/h3-6H,8H2,1-2H3.
What are the key properties of 2-(N-methyl-4-methylsulfonylanilino)acetonitrile?
2-(N-methyl-4-methylsulfonylanilino)acetonitrile has a molecular weight of 224.28 g/mol, XLogP of 1.05, 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)acetonitrile is sourced from PubChem (CID 115130886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).