3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(3-methanesulfonamidophenyl)urea

• ChemBase ID: 703141
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCSCc2occc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H21N3O4S2/c1-25(21,22)19-14-6-2-5-13(11-14)18-16(20)17-8-4-10-24-12-15-7-3-9-23-15/h2-3,5-7,9,11,19H,4,8,10,12H2,1H3,(H2,17,18,20)
• InChIKey: YWRRGPMANJJGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(3-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(3-methanesulfonamidophenyl)urea
• Synonyms: N-(3-{[({3-[(2-furylmethyl)thio]propyl}amino)carbonyl]amino}phenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0074565
• LogD (pH = 7.4): 1.0043287
• Log P: 1.0074966
• Molar Refractivity: 100.2216 cm^3
• Polarizability: 38.5916 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.35
• LOG S: -4.0
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 8