S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido

• ChemBase ID: 686506
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)CC
• InChI: InChI=1S/C16H24N2O4S/c1-2-18(11-3-4-12-19)23(21,22)15-8-5-7-14(13-15)16(20)17-9-6-10-17/h5,7-8,13,19H,2-4,6,9-12H2,1H3
• InChIKey: DMWRWUZGNOIFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-(4-hydroxybutyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4570842
• LogD (pH = 7.4): 0.4570843
• Log P: 0.4570843
• Molar Refractivity: 90.3284 cm^3
• Polarizability: 34.941208 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.29
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7