6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole

C19H12ClF3N2O2S — CID 21467453

IUPAC6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1
InChIInChI=1S/C19H12ClF3N2O2S/c1-28(26,27)11-4-2-10(3-5-11)25-18-13-8-9-15(21)16(20)12(13)6-7-14(18)17(24-25)19(22)23/h2-9,19H,1H3
InChIKeyRSEHUIVWAZHKBE-UHFFFAOYSA-N
MW424.83 g/mol
LogP5.31
Rot. Bonds3

About 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole

6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole (PubChem CID 21467453) has the molecular formula C19H12ClF3N2O2S and a molecular weight of 424.83 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole.

Molecular Properties

Compound Name6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole
PubChem CID21467453
Molecular FormulaC19H12ClF3N2O2S
Molecular Weight424.83 g/mol
Exact Mass424.03
IUPAC Name6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1
InChIInChI=1S/C19H12ClF3N2O2S/c1-28(26,27)11-4-2-10(3-5-11)25-18-13-8-9-15(21)16(20)12(13)6-7-14(18)17(24-25)19(22)23/h2-9,19H,1H3
InChIKeyRSEHUIVWAZHKBE-UHFFFAOYSA-N
XLogP5.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The IUPAC name of 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole (CID 21467453) is 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole.
What is the SMILES notation for 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The canonical SMILES for 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole is CS(=O)(=O)c1ccc(-n2nc(C(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1.
What is the InChIKey of 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole?
The InChIKey is RSEHUIVWAZHKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S/c1-28(26,27)11-4-2-10(3-5-11)25-18-13-8-9-15(21)16(20)12(13)6-7-14(18)17(24-25)19(22)23/h2-9,19H,1H3.
What are the key properties of 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole?
6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole has a molecular weight of 424.83 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(difluoromethyl)-7-fluoro-1-(4-methylsulfonylphenyl)benzo[g]indazole is sourced from PubChem (CID 21467453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).