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Oprea1_708708,Oprea1_763580,ZINC00925545,ASN 04368503, 4-tert-butyl-N-

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摘 要:Oprea1_708708,Oprea1_763580,ZINC00925545,ASN 04368503, 4-tert-butyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-,ylmethyl)benzenesulfonamide,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C,InChI:
[Synonyms]
Oprea1_708708
Oprea1_763580
ZINC00925545
ASN 04368503

[Structure]
Oprea1_708708,Oprea1_763580,ZINC00925545,ASN 04368503, 4-tert-butyl-N-

[ Properties Computed from Structure]
Molecular Weight480.64212 [g/mol]
Molecular FormulaC26H28N2O3S2
XLogP4.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass480.154134
MonoIsotopic Mass480.154134
Topological Polar Surface Area66.5
Heavy Atom Count33
Formal Charge0
Complexity835
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-tert-butyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-
ylmethyl)benzenesulfonamide
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C
InChI: InChI=1/C26H28N2O3S2/c1-18-7-5-8-19-15-20(25(29)27-24(18)19)16-28(17-22-
9-6-14-32-22)33(30,31)23-12-10-21(11-13-23)26(2,3)4/h5-15H,16-17H2,
1-4H3,(H,27,29)/f/h27H

 
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