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

• ChemBase ID: 299489
• Molecular Formular: C18H23NO4S
• Molecular Mass: 349.44452
• Monoisotopic Mass: 349.13477922
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NCCc1ccc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(CCNS(=O)(=O)c2cc(C)ccc2C)ccc1OC
• InChI: InChI=1S/C18H23NO4S/c1-13-5-6-14(2)18(11-13)24(20,21)19-10-9-15-7-8-16(22-3)17(12-15)23-4/h5-8,11-12,19H,9-10H2,1-4H3
• InChIKey: SONSURJPKBIHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02556105
• PubChem SID: 180685020
• PubChem CID: 852254

CALCULATED PROPERTIES

• Acid pKa: 10.418818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5275826
• LogD (pH = 7.4): 3.527219
• Log P: 3.5275872
• Molar Refractivity: 95.489 cm^3
• Polarizability: 37.446182 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• 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: 96%