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Oprea1_265281,Oprea1_654194,ZINC00923008,ASN 04364270, N-(1,3-benzodio

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摘 要:Oprea1_265281,Oprea1_654194,ZINC00923008,ASN 04364270, N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)ethyl]-N',,N'-dimethylbenzene-1,4-disulfonamide,Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=C(C=C2)F)CC3=CC4=C(C=C3),OCO4,I
[Synonyms]
Oprea1_265281
Oprea1_654194
ZINC00923008
ASN 04364270

[Structure]
Oprea1_265281,Oprea1_654194,ZINC00923008,ASN 04364270, N-(1,3-benzodio

[ Properties Computed from Structure]
Molecular Weight520.593503 [g/mol]
Molecular FormulaC24H25FN2O6S2
XLogP3.7
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count9
Exact Mass520.113806
MonoIsotopic Mass520.113806
Topological Polar Surface Area93.2
Heavy Atom Count35
Formal Charge0
Complexity888
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-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)ethyl]-N',
N'-dimethylbenzene-1,4-disulfonamide
Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC=C(C=C2)F)CC3=CC4=C(C=C3)
OCO4
InChI: InChI=1/C24H25FN2O6S2/c1-26(2)34(28,29)21-8-10-22(11-9-21)35(30,
31)27(14-13-18-3-6-20(25)7-4-18)16-19-5-12-23-24(15-19)33-17-32-23/h3-
12,15H,13-14,16-17H2,1-2H3

 
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