03L

2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid

Created:2011-08-18
Last modified:  2011-08-18

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count45
Aromatic Bond Count18
2D diagram of 03L

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Chemical Component Summary

Name2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
Systematic Name (OpenEye OEToolkits)2-[[2-chloranyl-6-(2,4-dichlorophenyl)sulfanyl-phenyl]methylcarbamoyl]benzoic acid
FormulaC21 H14 Cl3 N O3 S
Molecular Weight466.765
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
SMILESCACTVS3.370OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
SMILESOpenEye OEToolkits1.7.2c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
InChIInChI1.03 InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyInChI1.03 HLWGMGIORMMWMJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56928041