N-(4-chloro-3-methylphenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299740
• Molecular Formular: C14H14ClNO3S
• Molecular Mass: 311.78386
• Monoisotopic Mass: 311.03829199
• SMILES: Clc1c(cc(cc1)NS(=O)(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C14H14ClNO3S/c1-10-9-11(3-8-14(10)15)16-20(17,18)13-6-4-12(19-2)5-7-13/h3-9,16H,1-2H3
• InChIKey: BEKJCXUJWJXPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methylphenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chloro-3-methylphenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(4-Chloro-3-methylphenyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685271
• PubChem CID: 73996281

CALCULATED PROPERTIES

• Acid pKa: 8.102167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4197454
• LogD (pH = 7.4): 3.351779
• Log P: 3.4207058
• Molar Refractivity: 79.1994 cm^3
• Polarizability: 31.353643 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%