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ZINC02745844,,, :Molecular Weight467.5374 [g/mol]Molecular FormulaC2

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摘 要:ZINC02745844,,, :Molecular Weight467.5374 [g/mol]Molecular FormulaC24H25N3O5SXLogP3.1H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass467.151492MonoIsotopic Mass467.151492Topological Polar Surface Area129Heavy Atom Count33
[Synonyms]
ZINC02745844


Properties Computed from Structure:Molecular Weight467.5374 [g/mol]Molecular FormulaC24H25N3O5SXLogP3.1H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count7Tautomer Count2Exact Mass467.151492MonoIsotopic Mass467.151492Topological Polar Surface Area129Heavy Atom Count33Formal Charge0Complexity805Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]butan-2-yl]
1,2,3,4-tetrahydroacridine-9-carboxylate
Canonical SMILES: CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)OC(=O)C2=C3CCCCC3=NC4=CC=CC=C42
Isomeric SMILES: CC[C@@H](C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)OC(=O)C2=C3CCCCC3=NC4=CC=CC=C42
InChI: InChI=1/C24H25N3O5S/c1-2-21(23(28)26-15-11-13-16(14-12-15)33(25,
30)31)32-24(29)22-17-7-3-5-9-19(17)27-20-10-6-4-8-18(20)22/h3,5,7,9,
11-14,21H,2,4,6,8,10H2,1H3,(H,26,28)(H2,25,30,31)/t21-/m0/s1/f/h26H,25H2


Compound Info:CID: 2165000  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 259 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29420222 - External ID: 1619245
   ZINC ( 1 )
SID: 2568622 - External ID: ZINC02745844

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2568622 - External ID: ZINC02745844

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2165000Molecular Weight467.5374 [g/mol]Molecular FormulaC24H25N3O5SXLogP3.1H-Bond Donor2H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ZINC02745844,,,   :Molecular Weight467.5374 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight467.5374 [g/mol]
Molecular FormulaC24H25N3O5S
XLogP3.1
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass467.151492
MonoIsotopic Mass467.151492
Topological Polar Surface Area129
Heavy Atom Count33
Formal Charge0
Complexity805
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]butan-2-yl]
1,2,3,4-tetrahydroacridine-9-carboxylate
Canonical SMILES: CCC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)OC(=O)C2=C3CCCCC3=NC4=CC=CC=C42
Isomeric SMILES: CC[C@@H](C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)OC(=O)C2=C3CCCCC3=NC4=CC=CC=C42
InChI: InChI=1/C24H25N3O5S/c1-2-21(23(28)26-15-11-13-16(14-12-15)33(25,
30)31)32-24(29)22-17-7-3-5-9-19(17)27-20-10-6-4-8-18(20)22/h3,5,7,9,
11-14,21H,2,4,6,8,10H2,1H3,(H,26,28)(H2,25,30,31)/t21-/m0/s1/f/h26H,25H2

 
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