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

• ChemBase ID: 170768
• Molecular Formular: C10H17ClN2O4S
• Molecular Mass: 296.77098
• Monoisotopic Mass: 296.05975571
• SMILES: c1c(c(ccc1C(C(N)C)O)OC)S(=O)(=O)N.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)C(C(N)C)O.Cl
• InChI: InChI=1S/C10H16N2O4S.ClH/c1-6(11)10(13)7-3-4-8(16-2)9(5-7)17(12,14)15;/h3-6,10,13H,11H2,1-2H3,(H2,12,14,15);1H
• InChIKey: VICABCXTWWFCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-amino-1-hydroxy(3,3,3-^2H₃)propyl]-2-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5-[2-amino-1-hydroxy(3,3,3-^2H₃)propyl]-2-methoxybenzenesulfonamide hydrochloride
• Synonyms: 5-(2-Amino-1-hydroxypropyl)-2-methoxy-benzenesulfonamide-d3Hydrochloride; 3-Hydroxy-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine-methyl-d3, Hydrochloride

Database IDs

• PubChem SID: 164226678
• PubChem CID: 71749126

CALCULATED PROPERTIES

• Acid pKa: 9.805652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6329963
• LogD (pH = 7.4): -2.5555987
• Log P: -1.2253872
• Molar Refractivity: 63.5338 cm^3
• Polarizability: 25.846315 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; THF
• Apperance: White Solid