5-[2-amino(3,3,3-2H3)propyl]-2-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 173166
• Molecular Formular: C10H17ClN2O3S
• Molecular Mass: 280.77158
• Monoisotopic Mass: 280.06484109
• SMILES: c1c(c(ccc1CC(N)C)OC)S(=O)(=O)N.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)CC(N)C.Cl
• InChI: InChI=1S/C10H16N2O3S.ClH/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14;/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14);1H
• InChIKey: KYRRNJIOCLALJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-amino(3,3,3-^2H₃)propyl]-2-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5-[2-amino(3,3,3-^2H₃)propyl]-2-methoxybenzenesulfonamide hydrochloride
• Synonyms: 5-(2-Aminopropyl)-2-methoxy-benzenesulfonamide-d3 MonoHydrochloride; 3-(4'-Methoxy-3'-sulfonamidophenyl)-2-propylamine-methyl-d3, Hydrochloride

Database IDs

• PubChem SID: 164229076
• PubChem CID: 71750147

CALCULATED PROPERTIES

• Acid pKa: 9.508388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.761494
• LogD (pH = 7.4): -2.1244907
• Log P: -0.34571606
• Molar Refractivity: 62.3263 cm^3
• Polarizability: 25.118063 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 278-280°C