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ZINC00922855,ASN 04364173, N-methyl-N-(phenylmethyl)-4-[4-[3-(trifluor

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摘 要:ZINC00922855,ASN 04364173, N-methyl-N-(phenylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-,yl]sulfonylbenzenesulfonamide,Canonical SMILES: CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4)C,(F)(F)F,InChI: InChI=1/C25H26F3N
[Synonyms]
ZINC00922855
ASN 04364173

[Structure]
ZINC00922855,ASN 04364173, N-methyl-N-(phenylmethyl)-4-[4-[3-(trifluor

[ Properties Computed from Structure]
Molecular Weight553.61685 [g/mol]
Molecular FormulaC25H26F3N3O4S2
XLogP4.6
H-Bond Donor0
H-Bond Acceptor10
Rotatable Bond Count7
Exact Mass553.131682
MonoIsotopic Mass553.131682
Topological Polar Surface Area78
Heavy Atom Count37
Formal Charge0
Complexity943
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-methyl-N-(phenylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-
yl]sulfonylbenzenesulfonamide
Canonical SMILES: CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4)C
(F)(F)F
InChI: InChI=1/C25H26F3N3O4S2/c1-29(19-20-6-3-2-4-7-20)36(32,
33)23-10-12-24(13-11-23)37(34,
35)31-16-14-30(15-17-31)22-9-5-8-21(18-22)25(26,27)28/h2-13,18H,14-17,
19H2,1H3

 
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