tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate

• ChemBase ID: 283322
• Molecular Formular: C11H23N3O4S
• Molecular Mass: 293.38302
• Monoisotopic Mass: 293.14092723
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)OC(C)(C)C)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H23N3O4S/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)8-9-19(12,16)17/h4-9H2,1-3H3,(H2,12,16,17)
• InChIKey: ICBKYAZVWTXCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD20501980
• PubChem SID: 180668853
• PubChem CID: 54595725

CALCULATED PROPERTIES

• Acid pKa: 11.19154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92610556
• LogD (pH = 7.4): -0.62284976
• Log P: -0.6171511
• Molar Refractivity: 71.9603 cm^3
• Polarizability: 29.099073 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%