5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase ID: 403913
• Molecular Formular: C22H28ClNO6S2
• Molecular Mass: 502.04382
• Monoisotopic Mass: 501.1046573
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1ccc(s1)Cl)CC1CCCO1
• InChI: InChI=1S/C22H28ClNO6S2/c1-22(13-28-14-22)15-30-19-10-16(5-6-18(19)27-2)11-24(12-17-4-3-9-29-17)32(25,26)21-8-7-20(23)31-21/h5-8,10,17H,3-4,9,11-15H2,1-2H3
• InChIKey: YWMSXHYKQXCMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• Synonyms: 5-chloro-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7932923
• LogD (pH = 7.4): 3.7932923
• Log P: 3.7932923
• Molar Refractivity: 122.215 cm^3
• Polarizability: 49.311016 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.52
• LOG S: -3.5
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8