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ZINC00879824,BAS 02807993, N-(furan-2-ylmethyl)-2-[phenylsulfonyl-[3-(

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摘 要:ZINC00879824,BAS 02807993, N-(furan-2-ylmethyl)-2-[phenylsulfonyl-[3-(trifluoromethyl)phenyl]amino],acetamide,Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CO2)C3=CC=CC(=C3)C(F)(F)F,InChI: InChI=1/C20H17F3N2O4S/c21-20(22,23)15-6-4-7-16(12-1
[Synonyms]
ZINC00879824
BAS 02807993

[Structure]
ZINC00879824,BAS 02807993, N-(furan-2-ylmethyl)-2-[phenylsulfonyl-[3-(

[ Properties Computed from Structure]
Molecular Weight438.42019 [g/mol]
Molecular FormulaC20H17F3N2O4S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count7
Tautomer Count2
Exact Mass438.086112
MonoIsotopic Mass438.086112
Topological Polar Surface Area79.6
Heavy Atom Count30
Formal Charge0
Complexity675
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-(furan-2-ylmethyl)-2-[phenylsulfonyl-[3-(trifluoromethyl)phenyl]amino]
acetamide
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CO2)C3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1/C20H17F3N2O4S/c21-20(22,23)15-6-4-7-16(12-15)25(30(27,
28)18-9-2-1-3-10-18)14-19(26)24-13-17-8-5-11-29-17/h1-12H,13-14H2,(H,24,
26)/f/h24H

 
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