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

• ChemBase ID: 79258
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: S(c1c(cccn1)C(=O)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1ncccc1C(=O)N
• InChI: InChI=1S/C12H9ClN2OS/c13-8-3-5-9(6-4-8)17-12-10(11(14)16)2-1-7-15-12/h1-7H,(H2,14,16)
• InChIKey: QLLYWFCCGPTQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxamide
• Synonyms: 2-[(4-chlorophenyl)thio]nicotinamide

Database IDs

• CAS Number: 175135-82-7
• MDL Number: MFCD00052122
• PubChem SID: 162044021
• PubChem CID: 725071

CALCULATED PROPERTIES

• Acid pKa: 12.866422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9934082
• LogD (pH = 7.4): 2.993466
• Log P: 2.9934654
• Molar Refractivity: 70.7819 cm^3
• Polarizability: 26.783417 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%