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ZINC00933038,ASN 04460741, N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6,,7-d

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摘 要:ZINC00933038,ASN 04460741, N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6,,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide,Canonical SMILES: CC1=C(N=C2C=C(C(=CC2=C1)OC)OC)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4CCCCC4,InChI: InChI=1/C26H31N3O5S2/c1-17-13-18-14-
[Synonyms]
ZINC00933038
ASN 04460741

[Structure]
ZINC00933038,ASN 04460741, N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6,,7-d

[ Properties Computed from Structure]
Molecular Weight529.67144 [g/mol]
Molecular FormulaC26H31N3O5S2
XLogP3.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass529.170513
MonoIsotopic Mass529.170513
Topological Polar Surface Area107
Heavy Atom Count36
Formal Charge0
Complexity809
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6,
7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
Canonical SMILES: CC1=C(N=C2C=C(C(=CC2=C1)OC)OC)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4CCCCC4
InChI: InChI=1/C26H31N3O5S2/c1-17-13-18-14-23(33-2)24(34-3)15-22(18)28-26(17)
35-16-25(30)27-19-9-11-21(12-10-19)36(31,32)29-20-7-5-4-6-8-20/h9-15,20,
29H,4-8,16H2,1-3H3,(H,27,30)/f/h27H

 
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