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ASN 03575994,,, :Molecular Weight461.51466 [g/mol]Molecular FormulaC

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摘 要:ASN 03575994,,, :Molecular Weight461.51466 [g/mol]Molecular FormulaC19H19N5O5S2XLogP3.5H-Bond Donor2H-Bond Acceptor9Rotatable Bond Count7Tautomer Count4Exact Mass461.08276MonoIsotopic Mass461.08276Topological Polar Surface Area124Heavy Atom Count31
[Synonyms]
ASN 03575994


Properties Computed from Structure:Molecular Weight461.51466 [g/mol]Molecular FormulaC19H19N5O5S2XLogP3.5H-Bond Donor2H-Bond Acceptor9Rotatable Bond Count7Tautomer Count4Exact Mass461.08276MonoIsotopic Mass461.08276Topological Polar Surface Area124Heavy Atom Count31Formal Charge0Complexity728Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,
2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NS(=O)(=O)C
InChI: InChI=1/C19H19N5O5S2/c1-24-18(12-3-5-13(6-4-12)23-31(2,
26)27)21-22-19(24)30-10-17(25)20-14-7-8-15-16(9-14)29-11-28-15/h3-9,23H,
10-11H2,1-2H3,(H,20,25)/f/h20H


Compound Info:CID: 3173683  Create Date: 2005-08-10

Similar Compounds: 358 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9033557 - External ID: 3173683

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4142509 - External ID: ASN 03575994
   ChemSpider ( 1 )
SID: 41600499 - External ID: 2424934

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5608018 - External ID: 3862671

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3173683Molecular Weight461.51466 [g/mol]Molecular FormulaC19H19N5O5S2XLogP3.5H-Bond Donor2H-Bond Acceptor9  Links
Chemical Structure Search

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[Structure]
ASN 03575994,,,   :Molecular Weight461.51466 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight461.51466 [g/mol]
Molecular FormulaC19H19N5O5S2
XLogP3.5
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count4
Exact Mass461.08276
MonoIsotopic Mass461.08276
Topological Polar Surface Area124
Heavy Atom Count31
Formal Charge0
Complexity728
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-yl)-2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,
2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NS(=O)(=O)C
InChI: InChI=1/C19H19N5O5S2/c1-24-18(12-3-5-13(6-4-12)23-31(2,
26)27)21-22-19(24)30-10-17(25)20-14-7-8-15-16(9-14)29-11-28-15/h3-9,23H,
10-11H2,1-2H3,(H,20,25)/f/h20H

 
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