4-amino-N-(3-ethoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 58301
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCCOCC
• Canonical SMILES: CCOCCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H18N2O3S/c1-2-16-9-3-8-13-17(14,15)11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9,12H2,1H3
• InChIKey: VJVOBKOTTWEKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-ethoxypropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3-ethoxypropyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(3-ethoxypropyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09271350
• PubChem SID: 162063064
• PubChem CID: 16489203

CALCULATED PROPERTIES

• Acid pKa: 10.9376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34352773
• LogD (pH = 7.4): 0.34370366
• Log P: 0.34381887
• Molar Refractivity: 68.4705 cm^3
• Polarizability: 26.667381 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false