6-(4-acetamidobenzenesulfonamido)hexanoic acid

• ChemBase ID: 122435
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-11(17)16-12-6-8-13(9-7-12)22(20,21)15-10-4-2-3-5-14(18)19/h6-9,15H,2-5,10H2,1H3,(H,16,17)(H,18,19)
• InChIKey: VAMDLDWUZLFERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-acetamidobenzenesulfonamido)hexanoic acid
• IUPAC Traditional name: 6-(4-acetamidobenzenesulfonamido)hexanoic acid
• Synonyms: 6-(4-acetamidophenylsulfonamido)hexanoic acid

Database IDs

• PubChem SID: 162216788
• PubChem CID: 2054511

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.4973655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0607569
• LogD (pH = 7.4): -2.4432902
• Log P: 0.9334576
• Molar Refractivity: 82.7166 cm^3
• Polarizability: 32.142365 Å^3
• Polar Surface Area: 112.57 Å^2