5-chloro-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase ID: 608193
• Molecular Formular: C26H28ClNO5S2
• Molecular Mass: 534.08722
• Monoisotopic Mass: 533.10974268
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1ccc(s1)Cl)CC1CCCO1
• InChI: InChI=1S/C26H28ClNO5S2/c1-31-24-13-18(8-9-23(24)33-22-14-19-5-2-3-6-20(19)15-22)16-28(17-21-7-4-12-32-21)35(29,30)26-11-10-25(27)34-26/h2-3,5-6,8-11,13,21-22H,4,7,12,14-17H2,1H3
• InChIKey: IGPHAMOTIPSJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• Synonyms: 5-chloro-N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6836166
• LogD (pH = 7.4): 5.6836166
• Log P: 5.6836166
• Molar Refractivity: 136.3808 cm^3
• Polarizability: 54.29638 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.85
• LOG S: -5.92
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7