6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde

C23H13ClF4N2O4S — CID 157187287

IUPAC6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
SMILESO=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12
InChIInChI=1S/C23H13ClF4N2O4S/c24-17-5-2-6-18(25)22(17)21(32)10-13-7-8-16-19(12-31)29-30(20(16)9-13)35(33,34)15-4-1-3-14(11-15)23(26,27)28/h1-9,11-12H,10H2
InChIKeyAGQHNQBTGKEETA-UHFFFAOYSA-N
MW524.88 g/mol
LogP5.32
Rot. Bonds6

About 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde

6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde (PubChem CID 157187287) has the molecular formula C23H13ClF4N2O4S and a molecular weight of 524.88 g/mol. Its IUPAC name is 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde.

Molecular Properties

Compound Name6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
PubChem CID157187287
Molecular FormulaC23H13ClF4N2O4S
Molecular Weight524.88 g/mol
Exact Mass524.02
IUPAC Name6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
SMILESO=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12
InChIInChI=1S/C23H13ClF4N2O4S/c24-17-5-2-6-18(25)22(17)21(32)10-13-7-8-16-19(12-31)29-30(20(16)9-13)35(33,34)15-4-1-3-14(11-15)23(26,27)28/h1-9,11-12H,10H2
InChIKeyAGQHNQBTGKEETA-UHFFFAOYSA-N
XLogP5.32
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 159232127
1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 157228939
1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
CID 147369142
1-(2-chloro-6-fluorophenyl)-2-[1-(4-chloro-3-fluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161122540
2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
CID 160609969
1-(2-chloro-6-fluorophenyl)-2-[1-(2,6-difluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161284199
methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
CID 161172445
1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
CID 161326533
N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide
CID 123502212
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
1-(2-chloro-6-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966192
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde?
The IUPAC name of 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde (CID 157187287) is 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde.
What is the SMILES notation for 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde?
The canonical SMILES for 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde is O=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12.
What is the InChIKey of 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde?
The InChIKey is AGQHNQBTGKEETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N2O4S/c24-17-5-2-6-18(25)22(17)21(32)10-13-7-8-16-19(12-31)29-30(20(16)9-13)35(33,34)15-4-1-3-14(11-15)23(26,27)28/h1-9,11-12H,10H2.
What are the key properties of 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde?
6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde has a molecular weight of 524.88 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde is sourced from PubChem (CID 157187287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).