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methyl,2-[[5-(4-methanesulfonamidophenyl)-4-(2-methoxyphenyl)-1,2,,4-

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摘 要: methyl,2-[[5-(4-methanesulfonamidophenyl)-4-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]sulfanyl]acetate,Canonical SMILES: COC1=CC=CC=C1N2C(=NN=C2SCC(=O)OC)C3=CC=C(C=C3)NS(=O)(=O)C,InChI: InChI=1/C19H20N4O5S2/c1-27-16-7-5-4-6-15(16)23-18(20-21-19(23)29-12
[Synonyms]

[Structure]
 methyl,2-[[5-(4-methanesulfonamidophenyl)-4-(2-methoxyphenyl)-1,2,,4-

[ Properties Computed from Structure]
Molecular Weight448.5159 [g/mol]
Molecular FormulaC19H20N4O5S2
XLogP4.2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass448.087511
MonoIsotopic Mass448.087511
Topological Polar Surface Area112
Heavy Atom Count30
Formal Charge0
Complexity666
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: methyl
2-[[5-(4-methanesulfonamidophenyl)-4-(2-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetate
Canonical SMILES: COC1=CC=CC=C1N2C(=NN=C2SCC(=O)OC)C3=CC=C(C=C3)NS(=O)(=O)C
InChI: InChI=1/C19H20N4O5S2/c1-27-16-7-5-4-6-15(16)23-18(20-21-19(23)29-12-17
(24)28-2)13-8-10-14(11-9-13)22-30(3,25)26/h4-11,22H,12H2,1-3H3

 
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