4-methoxy-N-[3-(propan-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 299577
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: C(C)(C)c1cc(ccc1)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C16H19NO3S/c1-12(2)13-5-4-6-14(11-13)17-21(18,19)16-9-7-15(20-3)8-10-16/h4-12,17H,1-3H3
• InChIKey: KIYGBDPFFCQMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[3-(propan-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-(3-isopropylphenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(3-Isopropylphenyl)-4-methoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD22682907
• PubChem SID: 180685108
• PubChem CID: 8192806

CALCULATED PROPERTIES

• Acid pKa: 8.117913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5473228
• LogD (pH = 7.4): 3.4815485
• Log P: 3.548249
• Molar Refractivity: 83.5442 cm^3
• Polarizability: 33.148262 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• 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%