N-(4-butylphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299471
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H23NO2S/c1-4-5-6-16-9-11-17(12-10-16)19-22(20,21)18-13-14(2)7-8-15(18)3/h7-13,19H,4-6H2,1-3H3
• InChIKey: MAYIVNYCTTXMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-butylphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(4-n-Butylphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05137318
• PubChem SID: 180685002
• PubChem CID: 22773906

CALCULATED PROPERTIES

• Acid pKa: 8.077556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.333865
• LogD (pH = 7.4): 5.26234
• Log P: 5.3348813
• Molar Refractivity: 91.8168 cm^3
• Polarizability: 36.007637 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

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%