4-amino-N-(4-butylphenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 260878
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1OC)N
• InChI: InChI=1S/C17H22N2O3S/c1-3-4-5-13-6-9-15(10-7-13)19-23(20,21)17-11-8-14(18)12-16(17)22-2/h6-12,19H,3-5,18H2,1-2H3
• InChIKey: LYQIQTFAXRJUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-butylphenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-butylphenyl)-2-methoxybenzenesulfonamide
• Synonyms: 4-amino-N-(4-butylphenyl)-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912770
• PubChem SID: 164316788
• PubChem CID: 45791648

CALCULATED PROPERTIES

• Acid pKa: 7.6752653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3187423
• LogD (pH = 7.4): 3.1621017
• Log P: 3.3214412
• Molar Refractivity: 92.898 cm^3
• Polarizability: 36.13567 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%