WIB

4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline

Created:2022-09-12
Last modified:  2023-04-19

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count39
Aromatic Bond Count6
2D diagram of WIB

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Chemical Component Summary

Name4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
Systematic Name (OpenEye OEToolkits)4-[bromanyl-bis(chloranyl)methyl]sulfonyl-~{N}-cyclohexyl-2-nitro-aniline
FormulaC13 H15 Br Cl2 N2 O4 S
Molecular Weight446.144
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01BrC(Cl)(Cl)S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-])=O
SMILESCACTVS3.385[O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[O-])NC2CCCCC2
Canonical SMILESCACTVS3.385 [O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[O-])NC2CCCCC2
InChIInChI1.06 InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
InChIKeyInChI1.06 REBZZEDLLSTDTN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15998580
ChEMBL CHEMBL5178104