6-chloro-N-(cyclopropylmethyl)pyridine-3-sulfonamide

• ChemBase ID: 260108
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NCC1CC1
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C9H11ClN2O2S/c10-9-4-3-8(6-11-9)15(13,14)12-5-7-1-2-7/h3-4,6-7,12H,1-2,5H2
• InChIKey: VKGSAVMERBGRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(cyclopropylmethyl)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-(cyclopropylmethyl)pyridine-3-sulfonamide
• Synonyms: 6-chloro-N-(cyclopropylmethyl)pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD09808049
• PubChem SID: 164316018
• PubChem CID: 20120635

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.18071
• Log P: 1.1900793
• Molar Refractivity: 58.7638 cm^3
• Polarizability: 23.367994 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.007575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1899598

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%