2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide

C22H14ClF4N3O4S — CID 69093665

IUPAC2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H14ClF4N3O4S/c23-16-5-2-6-17(24)20(16)21(32)28-13-7-8-15-18(11-31)29-30(19(15)10-13)35(33,34)14-4-1-3-12(9-14)22(25,26)27/h1-10,31H,11H2,(H,28,32)
InChIKeyCFAXEJHPNRAAEC-UHFFFAOYSA-N
MW527.88 g/mol
LogP4.83
Rot. Bonds5

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

2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide (PubChem CID 69093665) has the molecular formula C22H14ClF4N3O4S and a molecular weight of 527.88 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
PubChem CID69093665
Molecular FormulaC22H14ClF4N3O4S
Molecular Weight527.88 g/mol
Exact Mass527.03
IUPAC Name2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H14ClF4N3O4S/c23-16-5-2-6-17(24)20(16)21(32)28-13-7-8-15-18(11-31)29-30(19(15)10-13)35(33,34)14-4-1-3-12(9-14)22(25,26)27/h1-10,31H,11H2,(H,28,32)
InChIKeyCFAXEJHPNRAAEC-UHFFFAOYSA-N
XLogP4.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.88
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide (CID 69093665) is 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide is O=C(Nc1ccc2c(CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?
The InChIKey is CFAXEJHPNRAAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O4S/c23-16-5-2-6-17(24)20(16)21(32)28-13-7-8-15-18(11-31)29-30(19(15)10-13)35(33,34)14-4-1-3-12(9-14)22(25,26)27/h1-10,31H,11H2,(H,28,32).
What are the key properties of 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?
2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide has a molecular weight of 527.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide is sourced from PubChem (CID 69093665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).