1VB

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide

Created:2013-06-17
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count50
Aromatic Bond Count12
2D diagram of 1VB

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Chemical Component Summary

Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
FormulaC19 H20 N4 O4 S
Molecular Weight400.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C
SMILESCACTVS3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.7.6CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChIInChI1.03 InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1
InChIKeyInChI1.03 HHRFLQNTWASYFZ-LBPRGKRZSA-N

Related Resource References

Resource NameReference
PubChem 25620222, 135566843