5-(2-amino-1-chloropropyl)-2-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 164390
• Molecular Formular: C10H16Cl2N2O3S
• Molecular Mass: 315.21664
• Monoisotopic Mass: 314.02586874
• SMILES: c1(c(ccc(c1)C(Cl)C(C)N)OC)S(=O)(=O)N.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)C(C(N)C)Cl.Cl
• InChI: InChI=1S/C10H15ClN2O3S.ClH/c1-6(12)10(11)7-3-4-8(16-2)9(5-7)17(13,14)15;/h3-6,10H,12H2,1-2H3,(H2,13,14,15);1H
• InChIKey: YDMHMKZYNOPCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-1-chloropropyl)-2-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5-(2-amino-1-chloropropyl)-2-methoxybenzenesulfonamide hydrochloride
• Synonyms: 5-(2-Amino-1-chloropropyl)-2-methoxy-benzenesulfonamide Hydrochloride; 3-Chloro-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine, Hydrochloride

Database IDs

• CAS Number: 86244-33-9
• PubChem SID: 162258525
• PubChem CID: 46783687

CALCULATED PROPERTIES

• Acid pKa: 9.704722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1754308
• LogD (pH = 7.4): -0.7710869
• Log P: 0.38035735
• Molar Refractivity: 66.5848 cm^3
• Polarizability: 27.065008 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid