3-(butylamino)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 109586
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: CCCCNc1cc(ccc1OC)S(=O)(=O)N
• Canonical SMILES: CCCCNc1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C11H18N2O3S/c1-3-4-7-13-10-8-9(17(12,14)15)5-6-11(10)16-2/h5-6,8,13H,3-4,7H2,1-2H3,(H2,12,14,15)
• InChIKey: YZTVKHOHCWPYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylamino)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-(butylamino)-4-methoxybenzenesulfonamide
• Synonyms: N'-n-BUTYL-3-AMINO-4-METHOXYBENZENE-SULFONAMIDE

Database IDs

• CAS Number: 80-22-8
• PubChem SID: 162096297
• PubChem CID: 22759610

CALCULATED PROPERTIES

• Acid pKa: 10.561613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1973103
• LogD (pH = 7.4): 1.2177467
• Log P: 1.2182825
• Molar Refractivity: 68.7465 cm^3
• Polarizability: 26.65235 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211679

MP Biomedicals Rare Chemical collection