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ZINC01881287,,, :Molecular Weight562.7029 [g/mol]Molecular FormulaC2

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摘 要:ZINC01881287,,, :Molecular Weight562.7029 [g/mol]Molecular FormulaC29H30N4O4S2XLogP8.2H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count8Tautomer Count3Exact Mass562.170847MonoIsotopic Mass562.170847Topological Polar Surface Area111Heavy Atom Count3
[Synonyms]
ZINC01881287


Properties Computed from Structure:Molecular Weight562.7029 [g/mol]Molecular FormulaC29H30N4O4S2XLogP8.2H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count8Tautomer Count3Exact Mass562.170847MonoIsotopic Mass562.170847Topological Polar Surface Area111Heavy Atom Count39Formal Charge0Complexity1020Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-methyl-N-[1-(3-methylbutyl)-3-(4-methylphenyl)sulfonylpyrrolo[5,
4-b]quinoxalin-2-yl]benzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CCC(C)C)NS(=O)(=O)C5=
CC=C(C=C5)C
InChI: InChI=1/C29H30N4O4S2/c1-19(2)17-18-33-28-26(30-24-7-5-6-8-25(24)31-28)27
(38(34,35)22-13-9-20(3)10-14-22)29(33)32-39(36,
37)23-15-11-21(4)12-16-23/h5-16,19,32H,17-18H2,1-4H3


Compound Info:CID: 1626417  Create Date: 2005-07-12

Similar Compounds: 393 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9673023 - External ID: 1626417

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32503649 - External ID: 1303828
   ZINC ( 1 )
SID: 2010155 - External ID: ZINC01881287

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 7231276 - External ID: 7459940
   ZINC ( 1 )
SID: 2010155 - External ID: ZINC01881287

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1626417Molecular Weight562.7029 [g/mol]Molecular FormulaC29H30N4O4S2XLogP8.2H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]
ZINC01881287,,,   :Molecular Weight562.7029 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight562.7029 [g/mol]
Molecular FormulaC29H30N4O4S2
XLogP8.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count3
Exact Mass562.170847
MonoIsotopic Mass562.170847
Topological Polar Surface Area111
Heavy Atom Count39
Formal Charge0
Complexity1020
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-methyl-N-[1-(3-methylbutyl)-3-(4-methylphenyl)sulfonylpyrrolo[5,
4-b]quinoxalin-2-yl]benzenesulfonamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CCC(C)C)NS(=O)(=O)C5=
CC=C(C=C5)C
InChI: InChI=1/C29H30N4O4S2/c1-19(2)17-18-33-28-26(30-24-7-5-6-8-25(24)31-28)27
(38(34,35)22-13-9-20(3)10-14-22)29(33)32-39(36,
37)23-15-11-21(4)12-16-23/h5-16,19,32H,17-18H2,1-4H3

 
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