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ZINC02422245,,, :Molecular Weight419.92168 [g/mol]Molecular FormulaC

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摘 要:ZINC02422245,,, :Molecular Weight419.92168 [g/mol]Molecular FormulaC21H22ClNO4SXLogP4H-Bond Donor0H-Bond Acceptor4Rotatable Bond Count6Exact Mass419.095807MonoIsotopic Mass419.095807Topological Polar Surface Area63.7Heavy Atom Count28Formal Charge0
[Synonyms]
ZINC02422245


Properties Computed from Structure:Molecular Weight419.92168 [g/mol]Molecular FormulaC21H22ClNO4SXLogP4H-Bond Donor0H-Bond Acceptor4Rotatable Bond Count6Exact Mass419.095807MonoIsotopic Mass419.095807Topological Polar Surface Area63.7Heavy Atom Count28Formal Charge0Complexity652Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (E)-3-(2-chlorophenyl)-N-[(3R)-1,
1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
Canonical SMILES: COC1=CC=C(C=C1)CN(C2CCS(=O)(=O)C2)C(=O)C=CC3=CC=CC=C3Cl
Isomeric SMILES: COC1=CC=C(C=C1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)\C=C\C3=CC=CC=C3Cl
InChI: InChI=1/C21H22ClNO4S/c1-27-19-9-6-16(7-10-19)14-23(18-12-13-28(25,
26)15-18)21(24)11-8-17-4-2-3-5-20(17)22/h2-11,18H,12-15H2,
1H3/b11-8+/t18-/m1/s1


Compound Info:CID: 2019000  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 103 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 33390175 - External ID: 1526888
   ZINC ( 1 )
SID: 2425304 - External ID: ZINC02422245

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2425304 - External ID: ZINC02422245

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2019000Molecular Weight419.92168 [g/mol]Molecular FormulaC21H22ClNO4SXLogP4H-Bond Donor0H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02422245,,,   :Molecular Weight419.92168 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight419.92168 [g/mol]
Molecular FormulaC21H22ClNO4S
XLogP4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass419.095807
MonoIsotopic Mass419.095807
Topological Polar Surface Area63.7
Heavy Atom Count28
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-3-(2-chlorophenyl)-N-[(3R)-1,
1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
Canonical SMILES: COC1=CC=C(C=C1)CN(C2CCS(=O)(=O)C2)C(=O)C=CC3=CC=CC=C3Cl
Isomeric SMILES: COC1=CC=C(C=C1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)\C=C\C3=CC=CC=C3Cl
InChI: InChI=1/C21H22ClNO4S/c1-27-19-9-6-16(7-10-19)14-23(18-12-13-28(25,
26)15-18)21(24)11-8-17-4-2-3-5-20(17)22/h2-11,18H,12-15H2,
1H3/b11-8+/t18-/m1/s1

 
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