1-(naphthalene-2-sulfonyl)piperazine

• ChemBase ID: 14436
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(S(=O)(=O)N2CCNCC2)cc2c(cc1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)cccc2)N1CCNCC1
• InChI: InChI=1S/C14H16N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15H,7-10H2
• InChIKey: OJWPAXRMRPPQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-sulfonyl)piperazine
• IUPAC Traditional name: 1-(naphthalene-2-sulfonyl)piperazine
• Synonyms: 1-(Naphthalene-2-sulfonyl)-piperazine

Database IDs

• MDL Number: MFCD00430367
• PubChem SID: 160977743
• PubChem CID: 703957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18146758
• LogD (pH = 7.4): 1.2815863
• Log P: 1.4801772
• Molar Refractivity: 75.2149 cm^3
• Polarizability: 31.274635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false