tert-butyl 4-(thiophene-2-sulfonyl)piperazine-1-carboxylate

• ChemBase ID: 292128
• Molecular Formular: C13H20N2O4S2
• Molecular Mass: 332.4389
• Monoisotopic Mass: 332.08644913
• SMILES: O=C(N1CCN(S(=O)(=O)c2cccs2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1cccs1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O4S2/c1-13(2,3)19-12(16)14-6-8-15(9-7-14)21(17,18)11-5-4-10-20-11/h4-5,10H,6-9H2,1-3H3
• InChIKey: CDLDKEHFURBZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(thiophene-2-sulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(thiophene-2-sulfonyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(thiophen-2-ylsulfonyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 774575-85-8
• MDL Number: MFCD06757587
• PubChem SID: 180677659
• PubChem CID: 17255579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7203313
• LogD (pH = 7.4): 1.7203313
• Log P: 1.7203313
• Molar Refractivity: 80.0255 cm^3
• Polarizability: 32.154297 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%