N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299665
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H19NO4S/c1-11-5-6-12(2)16(9-11)22(18,19)17-13-7-8-14(20-3)15(10-13)21-4/h5-10,17H,1-4H3
• InChIKey: CGSKJLWYBKINBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(3,4-Dimethoxyphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04608105
• PubChem SID: 180685196
• PubChem CID: 2446073

CALCULATED PROPERTIES

• Acid pKa: 7.998526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1711926
• LogD (pH = 7.4): 3.087099
• Log P: 3.1724114
• Molar Refractivity: 85.899 cm^3
• Polarizability: 33.763927 Å^3
• Polar Surface Area: 64.63 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
• 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%