2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile

C15H13ClN2O2S — CID 107935877

IUPAC2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)13-6-7-14(16)15(8-13)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyVENRFOHHBRMLHN-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.23
Rot. Bonds4

About 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile

2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile (PubChem CID 107935877) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile
PubChem CID107935877
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)13-6-7-14(16)15(8-13)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyVENRFOHHBRMLHN-UHFFFAOYSA-N
XLogP3.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
CID 47077690
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile?
The IUPAC name of 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile (CID 107935877) is 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile is CS(=O)(=O)c1ccc(Cl)c(NCc2ccccc2C#N)c1.
What is the InChIKey of 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile?
The InChIKey is VENRFOHHBRMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-21(19,20)13-6-7-14(16)15(8-13)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile?
2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile has a molecular weight of 320.80 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile is sourced from PubChem (CID 107935877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).