ethyl 4-(4-aminobenzenesulfonyl)piperazine-1-carboxylate

• ChemBase ID: 57908
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3
• InChIKey: LQXVABVGWTUSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-aminobenzenesulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-aminobenzenesulfonyl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-[(4-aminophenyl)sulfonyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD09271352
• PubChem SID: 162062671
• PubChem CID: 16489205

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24751385
• LogD (pH = 7.4): 0.24781197
• Log P: 0.24781577
• Molar Refractivity: 79.4032 cm^3
• Polarizability: 30.889437 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false