6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole

C21H14F4N2O2S — CID 167662415

IUPAC6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2cc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)ccc12
InChIInChI=1S/C21H14F4N2O2S/c1-11-15-5-2-12(8-18(15)27-26-11)20-17(24)6-3-13(21(20)25)10-30(28,29)19-9-14(22)4-7-16(19)23/h2-9H,10H2,1H3,(H,26,27)
InChIKeySDFDRVXHYCRFMM-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.07
Rot. Bonds4

About 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole

6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole (PubChem CID 167662415) has the molecular formula C21H14F4N2O2S and a molecular weight of 434.41 g/mol. Its IUPAC name is 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole
PubChem CID167662415
Molecular FormulaC21H14F4N2O2S
Molecular Weight434.41 g/mol
Exact Mass434.07
IUPAC Name6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2cc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)ccc12
InChIInChI=1S/C21H14F4N2O2S/c1-11-15-5-2-12(8-18(15)27-26-11)20-17(24)6-3-13(21(20)25)10-30(28,29)19-9-14(22)4-7-16(19)23/h2-9H,10H2,1H3,(H,26,27)
InChIKeySDFDRVXHYCRFMM-UHFFFAOYSA-N
XLogP5.07
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole?
The IUPAC name of 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole (CID 167662415) is 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole.
What is the SMILES notation for 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole?
The canonical SMILES for 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole is Cc1[nH]nc2cc(-c3c(F)ccc(CS(=O)(=O)c4cc(F)ccc4F)c3F)ccc12.
What is the InChIKey of 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole?
The InChIKey is SDFDRVXHYCRFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O2S/c1-11-15-5-2-12(8-18(15)27-26-11)20-17(24)6-3-13(21(20)25)10-30(28,29)19-9-14(22)4-7-16(19)23/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole?
6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole has a molecular weight of 434.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-3-methyl-2H-indazole is sourced from PubChem (CID 167662415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).