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Oprea1_678005,STOCK5S-61047,BAS 04195069, N-cyclohexyl-N-[(6-methoxy-2

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摘 要:Oprea1_678005,STOCK5S-61047,BAS 04195069, N-cyclohexyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-,nitrobenzenesulfonamide,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O),[O-],InChI: InChI=1/C23H25N3O6S/c1
[Synonyms]
Oprea1_678005
STOCK5S-61047
BAS 04195069

[Structure]
Oprea1_678005,STOCK5S-61047,BAS 04195069, N-cyclohexyl-N-[(6-methoxy-2

[ Properties Computed from Structure]
Molecular Weight471.5261 [g/mol]
Molecular FormulaC23H25N3O6S
XLogP3.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass471.146406
MonoIsotopic Mass471.146406
Topological Polar Surface Area119
Heavy Atom Count33
Formal Charge0
Complexity850
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-cyclohexyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-
nitrobenzenesulfonamide
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)
[O-]
InChI: InChI=1/C23H25N3O6S/c1-32-20-9-12-22-16(14-20)13-17(23(27)24-22)15-25
(18-5-3-2-4-6-18)33(30,31)21-10-7-19(8-11-21)26(28)29/h7-14,18H,2-6,
15H2,1H3,(H,24,27)/f/h24H

 
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