3-(1-aminopropyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 270551
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(c1cc(C(N)CC)ccc1)N.Cl
• Canonical SMILES: CCC(c1cccc(c1)S(=O)(=O)N)N.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-2-9(10)7-4-3-5-8(6-7)14(11,12)13;/h3-6,9H,2,10H2,1H3,(H2,11,12,13);1H
• InChIKey: JIKKTSOKUYNGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminopropyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-(1-aminopropyl)benzenesulfonamide hydrochloride
• Synonyms: 3-(1-aminopropyl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD17480420
• PubChem SID: 164326461
• PubChem CID: 50988203

CALCULATED PROPERTIES

• Acid pKa: 10.22441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2962523
• LogD (pH = 7.4): -1.0976961
• Log P: 0.3979461
• Molar Refractivity: 55.6321 cm^3
• Polarizability: 22.651327 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.095

Product Information

• Purity: 95%