N-[3-(3-aminoprop-1-yn-1-yl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 258429
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(Nc1cc(C#CCN)ccc1)C.Cl
• Canonical SMILES: NCC#Cc1cccc(c1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C10H12N2O2S.ClH/c1-15(13,14)12-10-6-2-4-9(8-10)5-3-7-11;/h2,4,6,8,12H,7,11H2,1H3;1H
• InChIKey: ARHDAUGWYVHWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-aminoprop-1-yn-1-yl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[3-(3-aminoprop-1-yn-1-yl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11839777
• PubChem SID: 164314339
• PubChem CID: 42961325

CALCULATED PROPERTIES

• Acid pKa: 9.634764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7917526
• LogD (pH = 7.4): -1.2244148
• Log P: -0.26686433
• Molar Refractivity: 56.8465 cm^3
• Polarizability: 23.42294 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.137

Product Information

• Purity: 95%