ethyl 4-(4-chlorobutanesulfonamido)benzoate

• ChemBase ID: 79028
• Molecular Formular: C13H18ClNO4S
• Molecular Mass: 319.80432
• Monoisotopic Mass: 319.06450674
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(=O)OCC)CCCCCl
• Canonical SMILES: ClCCCCS(=O)(=O)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C13H18ClNO4S/c1-2-19-13(16)11-5-7-12(8-6-11)15-20(17,18)10-4-3-9-14/h5-8,15H,2-4,9-10H2,1H3
• InChIKey: AHGHRVWLVJEKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-chlorobutanesulfonamido)benzoate
• IUPAC Traditional name: ethyl 4-(4-chlorobutanesulfonamido)benzoate
• Synonyms: ethyl 4-{[(4-chlorobutyl)sulphonyl]amino}benzoate

Database IDs

• MDL Number: MFCD00828763
• PubChem SID: 162043791
• PubChem CID: 2774598

CALCULATED PROPERTIES

• Acid pKa: 8.612316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1003745
• LogD (pH = 7.4): 2.0778472
• Log P: 2.1006713
• Molar Refractivity: 78.4922 cm^3
• Polarizability: 31.16536 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true