2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

C20H17ClN2OS — CID 2799786

IUPAC2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2Sc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H17ClN2OS/c1-14-7-9-15(10-8-14)13-23-19(24)18-6-3-11-22-20(18)25-17-5-2-4-16(21)12-17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVBDVIBKDKNTCPA-UHFFFAOYSA-N
MW368.89 g/mol
LogP5.12
Rot. Bonds5

About 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 2799786) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID2799786
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2Sc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H17ClN2OS/c1-14-7-9-15(10-8-14)13-23-19(24)18-6-3-11-22-20(18)25-17-5-2-4-16(21)12-17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVBDVIBKDKNTCPA-UHFFFAOYSA-N
XLogP5.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (CID 2799786) is 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cccnc2Sc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is VBDVIBKDKNTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c1-14-7-9-15(10-8-14)13-23-19(24)18-6-3-11-22-20(18)25-17-5-2-4-16(21)12-17/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 368.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 2799786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).