4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase ID: 708886
• Molecular Formular: C25H29NO4S2
• Molecular Mass: 471.63206
• Monoisotopic Mass: 471.15380041
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H29NO4S2/c1-20-7-9-25(10-8-20)32(27,28)26(18-24-6-3-13-29-24)17-22-4-2-5-23(16-22)30-14-11-21-12-15-31-19-21/h2,4-5,7-10,12,15-16,19,24H,3,6,11,13-14,17-18H2,1H3
• InChIKey: LULFCFLEMRYVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• Synonyms: 4-methyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3190174
• LogD (pH = 7.4): 5.3190174
• Log P: 5.3190174
• Molar Refractivity: 128.8544 cm^3
• Polarizability: 50.492123 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.92
• LOG S: -5.95
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9