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Oprea1_088282,ZINC00917026,ASN 04194774, N-[(4-fluorophenyl)methyl]-N-

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摘 要:Oprea1_088282,ZINC00917026,ASN 04194774, N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-,2,1,3-benzothiadiazole-7-sulfonamide,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C4=CC=CC5=NSN=,C54,InChI:
[Synonyms]
Oprea1_088282
ZINC00917026
ASN 04194774

[Structure]
Oprea1_088282,ZINC00917026,ASN 04194774, N-[(4-fluorophenyl)methyl]-N-

[ Properties Computed from Structure]
Molecular Weight510.560463 [g/mol]
Molecular FormulaC24H19FN4O4S2
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count7
Tautomer Count2
Exact Mass510.083175
MonoIsotopic Mass510.083175
Topological Polar Surface Area102
Heavy Atom Count35
Formal Charge0
Complexity906
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-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-
2,1,3-benzothiadiazole-7-sulfonamide
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C4=CC=CC5=NSN=
C54
InChI: InChI=1/C24H19FN4O4S2/c1-33-19-10-7-16-11-17(24(30)26-21(16)12-19)14-29
(13-15-5-8-18(25)9-6-15)35(31,32)22-4-2-3-20-23(22)28-34-27-20/h2-12H,
13-14H2,1H3,(H,26,30)/f/h26H

 
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