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Oprea1_150065,Oprea1_846744,ZINC00917052,ASN 04194793, N-(1,,3-benzodi

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摘 要:Oprea1_150065,Oprea1_846744,ZINC00917052,ASN 04194793, N-(1,,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl),methyl]benzenesulfonamide,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=,C
[Synonyms]
Oprea1_150065
Oprea1_846744
ZINC00917052
ASN 04194793

[Structure]
Oprea1_150065,Oprea1_846744,ZINC00917052,ASN 04194793, N-(1,,3-benzodi

[ Properties Computed from Structure]
Molecular Weight512.96204 [g/mol]
Molecular FormulaC25H21ClN2O6S
XLogP4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass512.080885
MonoIsotopic Mass512.080885
Topological Polar Surface Area94.2
Heavy Atom Count35
Formal Charge0
Complexity900
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-(1,
3-benzodioxol-5-ylmethyl)-4-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)
methyl]benzenesulfonamide
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=
C5)Cl
InChI: InChI=1/C25H21ClN2O6S/c1-32-20-6-3-17-11-18(25(29)27-22(17)12-20)14-28
(35(30,31)21-7-4-19(26)5-8-21)13-16-2-9-23-24(10-16)34-15-33-23/h2-12H,
13-15H2,1H3,(H,27,29)/f/h27H

 
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