N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

C21H12ClF4N3O3S — CID 90088383

IUPACN-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(Cl)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF4N3O3S/c22-13-3-1-4-15(9-13)33(31,32)29-18-10-14(8-7-12(18)11-27-29)28-20(30)19-16(21(24,25)26)5-2-6-17(19)23/h1-11H,(H,28,30)
InChIKeyDNBNWGOJWZOZFL-UHFFFAOYSA-N
MW497.86 g/mol
LogP5.34
Rot. Bonds4

About N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 90088383) has the molecular formula C21H12ClF4N3O3S and a molecular weight of 497.86 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID90088383
Molecular FormulaC21H12ClF4N3O3S
Molecular Weight497.86 g/mol
Exact Mass497.02
IUPAC NameN-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(Cl)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF4N3O3S/c22-13-3-1-4-15(9-13)33(31,32)29-18-10-14(8-7-12(18)11-27-29)28-20(30)19-16(21(24,25)26)5-2-6-17(19)23/h1-11H,(H,28,30)
InChIKeyDNBNWGOJWZOZFL-UHFFFAOYSA-N
XLogP5.34
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 90088383) is N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(Cl)c3)c2c1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is DNBNWGOJWZOZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N3O3S/c22-13-3-1-4-15(9-13)33(31,32)29-18-10-14(8-7-12(18)11-27-29)28-20(30)19-16(21(24,25)26)5-2-6-17(19)23/h1-11H,(H,28,30).
What are the key properties of N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 497.86 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 90088383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).