6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole

C15H11BrF2N2O3S — CID 167433302

IUPAC6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole
SMILESCCS(=O)(=O)n1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21
InChIInChI=1S/C15H11BrF2N2O3S/c1-2-24(21,22)20-13-7-11(16)15(5-9(13)8-19-20)23-14-4-3-10(17)6-12(14)18/h3-8H,2H2,1H3
InChIKeyVSRMWIZSXSOFFT-UHFFFAOYSA-N
MW417.23 g/mol
LogP4.07
Rot. Bonds4

About 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole

6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole (PubChem CID 167433302) has the molecular formula C15H11BrF2N2O3S and a molecular weight of 417.23 g/mol. Its IUPAC name is 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole.

Molecular Properties

Compound Name6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole
PubChem CID167433302
Molecular FormulaC15H11BrF2N2O3S
Molecular Weight417.23 g/mol
Exact Mass415.96
IUPAC Name6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole
SMILESCCS(=O)(=O)n1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21
InChIInChI=1S/C15H11BrF2N2O3S/c1-2-24(21,22)20-13-7-11(16)15(5-9(13)8-19-20)23-14-4-3-10(17)6-12(14)18/h3-8H,2H2,1H3
InChIKeyVSRMWIZSXSOFFT-UHFFFAOYSA-N
XLogP4.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole?
The IUPAC name of 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole (CID 167433302) is 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole.
What is the SMILES notation for 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole?
The canonical SMILES for 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole is CCS(=O)(=O)n1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21.
What is the InChIKey of 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole?
The InChIKey is VSRMWIZSXSOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O3S/c1-2-24(21,22)20-13-7-11(16)15(5-9(13)8-19-20)23-14-4-3-10(17)6-12(14)18/h3-8H,2H2,1H3.
What are the key properties of 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole?
6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole has a molecular weight of 417.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(2,4-difluorophenoxy)-1-ethylsulfonylindazole is sourced from PubChem (CID 167433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).