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

• ChemBase ID: 729699
• Molecular Formular: C25H28ClNO5S2
• Molecular Mass: 522.07652
• Monoisotopic Mass: 521.10974268
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)Cl
• InChI: InChI=1S/C25H28ClNO5S2/c1-30-24-10-9-20(26)16-25(24)34(28,29)27(18-22-7-3-12-31-22)17-19-5-2-6-21(15-19)32-13-11-23-8-4-14-33-23/h2,4-6,8-10,14-16,22H,3,7,11-13,17-18H2,1H3
• InChIKey: BKHQPQNLKOAEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• Synonyms: 5-chloro-2-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3844085
• LogD (pH = 7.4): 5.3844085
• Log P: 5.3844085
• Molar Refractivity: 134.9757 cm^3
• Polarizability: 53.159966 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.87
• LOG S: -5.37
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 9