2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide

C23H16ClF4N3O5S — CID 69093786

IUPAC2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H16ClF4N3O5S/c24-16-5-2-6-17(25)20(16)22(34)29-13-7-8-15-18(10-13)31(30-21(15)19(33)11-32)37(35,36)14-4-1-3-12(9-14)23(26,27)28/h1-10,19,32-33H,11H2,(H,29,34)
InChIKeyHATZYTDUFASNAZ-UHFFFAOYSA-N
MW557.91 g/mol
LogP4.36
Rot. Bonds6

About 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide

2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide (PubChem CID 69093786) has the molecular formula C23H16ClF4N3O5S and a molecular weight of 557.91 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide
PubChem CID69093786
Molecular FormulaC23H16ClF4N3O5S
Molecular Weight557.91 g/mol
Exact Mass557.04
IUPAC Name2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H16ClF4N3O5S/c24-16-5-2-6-17(25)20(16)22(34)29-13-7-8-15-18(10-13)31(30-21(15)19(33)11-32)37(35,36)14-4-1-3-12(9-14)23(26,27)28/h1-10,19,32-33H,11H2,(H,29,34)
InChIKeyHATZYTDUFASNAZ-UHFFFAOYSA-N
XLogP4.36
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.91
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-6-fluoro-N-[1-(3-trifluoromethylbenzenesulfonyl)-3-vinyl-1H-indazol-6-yl]benzamide
CID 69093369
2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
CID 69093665
2-chloro-6-fluoro-N-[3-formyl-1-(3-trifluoromethylbenzenesulfonyl)-1H-indazol-6-yl]benzamide
CID 86713535
1-(2-Chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 157187288

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide (CID 69093786) is 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide is O=C(Nc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide?
The InChIKey is HATZYTDUFASNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O5S/c24-16-5-2-6-17(25)20(16)22(34)29-13-7-8-15-18(10-13)31(30-21(15)19(33)11-32)37(35,36)14-4-1-3-12(9-14)23(26,27)28/h1-10,19,32-33H,11H2,(H,29,34).
What are the key properties of 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide?
2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide has a molecular weight of 557.91 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]-6-fluorobenzamide is sourced from PubChem (CID 69093786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).