6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile

C15H14ClN3O2S — CID 511961

IUPAC6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C15H14ClN3O2S/c1-2-22(20,21)14-7-8-15(19-13(14)9-17)18-10-11-3-5-12(16)6-4-11/h3-8H,2,10H2,1H3,(H,18,19)
InChIKeyWNZWFZDCWCBZCE-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.01
Rot. Bonds5

About 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile

6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile (PubChem CID 511961) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile
PubChem CID511961
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C15H14ClN3O2S/c1-2-22(20,21)14-7-8-15(19-13(14)9-17)18-10-11-3-5-12(16)6-4-11/h3-8H,2,10H2,1H3,(H,18,19)
InChIKeyWNZWFZDCWCBZCE-UHFFFAOYSA-N
XLogP3.01
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile (CID 511961) is 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile is CCS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)nc1C#N.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile?
The InChIKey is WNZWFZDCWCBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-2-22(20,21)14-7-8-15(19-13(14)9-17)18-10-11-3-5-12(16)6-4-11/h3-8H,2,10H2,1H3,(H,18,19).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile?
6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile has a molecular weight of 335.82 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-3-ethylsulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 511961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).