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ZINC02991675,,, :Molecular Weight471.43152 [g/mol]Molecular FormulaC

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摘 要:ZINC02991675,,, :Molecular Weight471.43152 [g/mol]Molecular FormulaC19H23BrN2O3S2XLogP4.7H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count9Tautomer Count2Exact Mass470.033347MonoIsotopic Mass470.033347Topological Polar Surface Area66.5Heavy Atom Co
[Synonyms]
ZINC02991675


Properties Computed from Structure:Molecular Weight471.43152 [g/mol]Molecular FormulaC19H23BrN2O3S2XLogP4.7H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count9Tautomer Count2Exact Mass470.033347MonoIsotopic Mass470.033347Topological Polar Surface Area66.5Heavy Atom Count27Formal Charge0Complexity560Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[(4-bromophenyl)-methylsulfonylamino]-N-[2-[(3-methylphenyl)
methylsulfanyl]ethyl]acetamide
Canonical SMILES: CC1=CC(=CC=C1)CSCCNC(=O)CN(C2=CC=C(C=C2)Br)S(=O)(=O)C
InChI: InChI=1/C19H23BrN2O3S2/c1-15-4-3-5-16(12-15)14-26-11-10-21-19(23)13-22
(27(2,24)25)18-8-6-17(20)7-9-18/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,
23)/f/h21H


Compound Info:CID: 2289364  Create Date: 2005-07-15

Similar Compounds: 62 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8996013 - External ID: 2289364

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3517033 - External ID: 6843589
   ChemSpider ( 1 )
SID: 29787829 - External ID: 1711650
   ZINC ( 1 )
SID: 2701918 - External ID: ZINC02991675

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 4685698 - External ID: 4398895
   ZINC ( 1 )
SID: 2701918 - External ID: ZINC02991675

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2289364Molecular Weight471.43152 [g/mol]Molecular FormulaC19H23BrN2O3S2XLogP4.7H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02991675,,,   :Molecular Weight471.43152 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight471.43152 [g/mol]
Molecular FormulaC19H23BrN2O3S2
XLogP4.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count2
Exact Mass470.033347
MonoIsotopic Mass470.033347
Topological Polar Surface Area66.5
Heavy Atom Count27
Formal Charge0
Complexity560
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: 2-[(4-bromophenyl)-methylsulfonylamino]-N-[2-[(3-methylphenyl)
methylsulfanyl]ethyl]acetamide
Canonical SMILES: CC1=CC(=CC=C1)CSCCNC(=O)CN(C2=CC=C(C=C2)Br)S(=O)(=O)C
InChI: InChI=1/C19H23BrN2O3S2/c1-15-4-3-5-16(12-15)14-26-11-10-21-19(23)13-22
(27(2,24)25)18-8-6-17(20)7-9-18/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,
23)/f/h21H

 
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