ethyl 4-[4-(carbonochloridoyl)benzenesulfonyl]piperazine-1-carboxylate

• ChemBase ID: 116328
• Molecular Formular: C14H17ClN2O5S
• Molecular Mass: 360.81318
• Monoisotopic Mass: 360.05467033
• SMILES: S(=O)(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C14H17ClN2O5S/c1-2-22-14(19)16-7-9-17(10-8-16)23(20,21)12-5-3-11(4-6-12)13(15)18/h3-6H,2,7-10H2,1H3
• InChIKey: WFKKNYLZMJSVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(carbonochloridoyl)benzenesulfonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(carbonochloridoyl)benzenesulfonyl]piperazine-1-carboxylate
• Synonyms: Ethyl 4-{[4-(chlorocarbonyl)phenyl]sulfonyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD09743220
• PubChem SID: 162101893
• PubChem CID: 42281710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2676543
• LogD (pH = 7.4): 1.2676543
• Log P: 1.2676543
• Molar Refractivity: 85.8175 cm^3
• Polarizability: 33.592564 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.954

Product Information

• Purity: 95+%