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

C19H11ClF4N2O2S — CID 21467541

IUPAC6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1
InChIInChI=1S/C19H11ClF4N2O2S/c1-29(27,28)11-4-2-10(3-5-11)26-17-13-8-9-15(21)16(20)12(13)6-7-14(17)18(25-26)19(22,23)24/h2-9H,1H3
InChIKeyPZOCXRNHRDWVIS-UHFFFAOYSA-N
MW442.82 g/mol
LogP5.39
Rot. Bonds2

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

6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole (PubChem CID 21467541) has the molecular formula C19H11ClF4N2O2S and a molecular weight of 442.82 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole.

Molecular Properties

Compound Name6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
PubChem CID21467541
Molecular FormulaC19H11ClF4N2O2S
Molecular Weight442.82 g/mol
Exact Mass442.02
IUPAC Name6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1
InChIInChI=1S/C19H11ClF4N2O2S/c1-29(27,28)11-4-2-10(3-5-11)26-17-13-8-9-15(21)16(20)12(13)6-7-14(17)18(25-26)19(22,23)24/h2-9H,1H3
InChIKeyPZOCXRNHRDWVIS-UHFFFAOYSA-N
XLogP5.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-chloro-7-fluoro-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
CID 21467526
4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
CID 19041362
1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
CID 19041335
6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
CID 15491096
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole
CID 67730278
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23194712
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole
CID 19429550
methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 10138460
6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
CID 175789691
3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 54227856

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole?
The IUPAC name of 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole (CID 21467541) is 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole.
What is the SMILES notation for 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole?
The canonical SMILES for 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4c(Cl)c(F)ccc4c32)cc1.
What is the InChIKey of 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole?
The InChIKey is PZOCXRNHRDWVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O2S/c1-29(27,28)11-4-2-10(3-5-11)26-17-13-8-9-15(21)16(20)12(13)6-7-14(17)18(25-26)19(22,23)24/h2-9H,1H3.
What are the key properties of 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole?
6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole has a molecular weight of 442.82 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole is sourced from PubChem (CID 21467541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).