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Oprea1_362243,Oprea1_804632,ZINC00925028,ASN 04368273, N-[(4-fluorophe

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摘 要:Oprea1_362243,Oprea1_804632,ZINC00925028,ASN 04368273, N-[(4-fluorophenyl)methyl]-6-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl),methyl]-2,1,3-benzothiadiazole-7-sulfonamide,Canonical SMILES: CC1=C(C2=NSN=C2C=C1)S(=O)(=O)N(CC3=CC=C(C=C3)F)CC4=CC5=C(C(
[Synonyms]
Oprea1_362243
Oprea1_804632
ZINC00925028
ASN 04368273

[Structure]
Oprea1_362243,Oprea1_804632,ZINC00925028,ASN 04368273, N-[(4-fluorophe

[ Properties Computed from Structure]
Molecular Weight508.587643 [g/mol]
Molecular FormulaC25H21FN4O3S2
XLogP3.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass508.10391
MonoIsotopic Mass508.10391
Topological Polar Surface Area92.3
Heavy Atom Count35
Formal Charge0
Complexity918
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]-6-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)
methyl]-2,1,3-benzothiadiazole-7-sulfonamide
Canonical SMILES: CC1=C(C2=NSN=C2C=C1)S(=O)(=O)N(CC3=CC=C(C=C3)F)CC4=CC5=C(C(=CC=C5)C)NC4=
O
InChI: InChI=1/C25H21FN4O3S2/c1-15-4-3-5-18-12-19(25(31)27-22(15)18)14-30(13-
17-7-9-20(26)10-8-17)35(32,33)24-16(2)6-11-21-23(24)29-34-28-21/h3-12H,
13-14H2,1-2H3,(H,27,31)/f/h27H

 
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