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Oprea1_141429,Oprea1_710435,ZINC00923904,ASN 04367588, 4-chloro-N-cycl

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摘 要:Oprea1_141429,Oprea1_710435,ZINC00923904,ASN 04367588, 4-chloro-N-cyclopentyl-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl],benzenesulfonamide,Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)S(=O)(=O)C4=CC=C(C=C4)Cl,InChI: InChI=1/C23H25ClN2O3S
[Synonyms]
Oprea1_141429
Oprea1_710435
ZINC00923904
ASN 04367588

[Structure]
Oprea1_141429,Oprea1_710435,ZINC00923904,ASN 04367588, 4-chloro-N-cycl

[ Properties Computed from Structure]
Molecular Weight444.9742 [g/mol]
Molecular FormulaC23H25ClN2O3S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass444.127441
MonoIsotopic Mass444.127441
Topological Polar Surface Area66.5
Heavy Atom Count30
Formal Charge0
Complexity749
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: 4-chloro-N-cyclopentyl-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]
benzenesulfonamide
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCC3)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1/C23H25ClN2O3S/c1-2-16-7-12-22-17(13-16)14-18(23(27)25-22)15-26
(20-5-3-4-6-20)30(28,29)21-10-8-19(24)9-11-21/h7-14,20H,2-6,15H2,1H3,(H,
25,27)/f/h25H

 
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