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ZINC02836569,,, :Molecular Weight516.40748 [g/mol]Molecular FormulaC

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摘 要:ZINC02836569,,, :Molecular Weight516.40748 [g/mol]Molecular FormulaC23H22BrN3O4SXLogP3.7H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count8Tautomer Count7Exact Mass515.05144MonoIsotopic Mass515.05144Topological Polar Surface Area110Heavy Atom Count3
[Synonyms]
ZINC02836569


Properties Computed from Structure:Molecular Weight516.40748 [g/mol]Molecular FormulaC23H22BrN3O4SXLogP3.7H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count8Tautomer Count7Exact Mass515.05144MonoIsotopic Mass515.05144Topological Polar Surface Area110Heavy Atom Count32Formal Charge0Complexity733Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]
amino]benzamide
Canonical SMILES: CC1=CC=C(C=C1)CN(CC(=O)NC2=CC=C(C=C2)C(=O)N)S(=O)(=O)C3=CC=C(C=C3)Br
InChI: InChI=1/C23H22BrN3O4S/c1-16-2-4-17(5-3-16)14-27(32(30,
31)21-12-8-19(24)9-13-21)15-22(28)26-20-10-6-18(7-11-20)23(25)29/h2-13H,
14-15H2,1H3,(H2,25,29)(H,26,28)/f/h26H,25H2


Compound Info:CID: 2193046  Create Date: 2005-07-15

Similar Compounds: 54 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10153429 - External ID: 2193046

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3587348 - External ID: 7537018
   ChemSpider ( 1 )
SID: 41835293 - External ID: 1637249
   ZINC ( 1 )
SID: 2599501 - External ID: ZINC02836569

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 5593121 - External ID: 4457267
   ZINC ( 1 )
SID: 2599501 - External ID: ZINC02836569

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2193046Molecular Weight516.40748 [g/mol]Molecular FormulaC23H22BrN3O4SXLogP3.7H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02836569,,,   :Molecular Weight516.40748 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight516.40748 [g/mol]
Molecular FormulaC23H22BrN3O4S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count7
Exact Mass515.05144
MonoIsotopic Mass515.05144
Topological Polar Surface Area110
Heavy Atom Count32
Formal Charge0
Complexity733
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: 4-[[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]
amino]benzamide
Canonical SMILES: CC1=CC=C(C=C1)CN(CC(=O)NC2=CC=C(C=C2)C(=O)N)S(=O)(=O)C3=CC=C(C=C3)Br
InChI: InChI=1/C23H22BrN3O4S/c1-16-2-4-17(5-3-16)14-27(32(30,
31)21-12-8-19(24)9-13-21)15-22(28)26-20-10-6-18(7-11-20)23(25)29/h2-13H,
14-15H2,1H3,(H2,25,29)(H,26,28)/f/h26H,25H2

 
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