4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile

C15H13ClN2O2S — CID 63083815

IUPAC4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCS(=O)(=O)c1ccc(CNc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3
InChIKeyODJSVPMASCXZTM-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile

4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile (PubChem CID 63083815) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
PubChem CID63083815
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
SMILESCS(=O)(=O)c1ccc(CNc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3
InChIKeyODJSVPMASCXZTM-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

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CID 43681577
4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
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2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
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[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
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3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
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2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
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[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
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4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084238
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile (CID 63083815) is 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile is CS(=O)(=O)c1ccc(CNc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
The InChIKey is ODJSVPMASCXZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-21(19,20)14-6-2-11(3-7-14)10-18-15-8-13(16)5-4-12(15)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile?
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]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 4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 63083815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).