N-(prop-2-yn-1-yl)piperazine-1-sulfonamide hydrochloride

• ChemBase ID: 270578
• Molecular Formular: C7H14ClN3O2S
• Molecular Mass: 239.72296
• Monoisotopic Mass: 239.04952538
• SMILES: S(=O)(=O)(N1CCNCC1)NCC#C.Cl
• Canonical SMILES: C#CCNS(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C7H13N3O2S.ClH/c1-2-3-9-13(11,12)10-6-4-8-5-7-10;/h1,8-9H,3-7H2;1H
• InChIKey: UNOXUUADYQCKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)piperazine-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(prop-2-yn-1-yl)piperazine-1-sulfonamide hydrochloride
• Synonyms: N-(prop-2-yn-1-yl)piperazine-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD17480429
• PubChem SID: 164326488
• PubChem CID: 50988778

CALCULATED PROPERTIES

• Acid pKa: 11.324963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2869275
• LogD (pH = 7.4): -1.8256754
• Log P: -1.628121
• Molar Refractivity: 49.8673 cm^3
• Polarizability: 20.210726 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.587

Product Information

• Purity: 95%