3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid

C20H14F2N2O4S — CID 21467521

IUPAC3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C20H14F2N2O4S/c1-29(27,28)14-6-4-13(5-7-14)24-18-15-8-3-12(20(25)26)10-11(15)2-9-16(18)17(23-24)19(21)22/h2-10,19H,1H3,(H,25,26)
InChIKeyTXKWELBGXKONCY-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.22
Rot. Bonds4

About 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid

3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid (PubChem CID 21467521) has the molecular formula C20H14F2N2O4S and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid
PubChem CID21467521
Molecular FormulaC20H14F2N2O4S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Name3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C20H14F2N2O4S/c1-29(27,28)14-6-4-13(5-7-14)24-18-15-8-3-12(20(25)26)10-11(15)2-9-16(18)17(23-24)19(21)22/h2-10,19H,1H3,(H,25,26)
InChIKeyTXKWELBGXKONCY-UHFFFAOYSA-N
XLogP4.22
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid (CID 21467521) is 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid is CS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid?
The InChIKey is TXKWELBGXKONCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4S/c1-29(27,28)14-6-4-13(5-7-14)24-18-15-8-3-12(20(25)26)10-11(15)2-9-16(18)17(23-24)19(21)22/h2-10,19H,1H3,(H,25,26).
What are the key properties of 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid?
3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 21467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).