D3B

1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

Created:2017-12-15
Last modified:  2018-10-10

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count41
Aromatic Bond Count12
2D diagram of D3B

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Chemical Component Summary

Name1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
Systematic Name (OpenEye OEToolkits)1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
FormulaC15 H17 N3 O4 S
Molecular Weight335.378
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C
Canonical SMILESCACTVS3.385 Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C
InChIInChI1.03 InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
InChIKeyInChI1.03 ITJAYNQSUKWUOO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4286620
PubChem 134817797
ChEMBL CHEMBL4286620