methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate

C23H16ClFN2O5S — CID 161172445

IUPACmethyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(F)cccc4Cl)cc32)cc1
InChIInChI=1S/C23H16ClFN2O5S/c1-32-23(29)15-7-9-17(10-8-15)33(30,31)27-20-11-14(5-6-16(20)13-26-27)12-21(28)22-18(24)3-2-4-19(22)25/h2-11,13H,12H2,1H3
InChIKeyURJCGYGXEGWOFC-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.28
Rot. Bonds6

About methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate

methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate (PubChem CID 161172445) has the molecular formula C23H16ClFN2O5S and a molecular weight of 486.91 g/mol. Its IUPAC name is methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
PubChem CID161172445
Molecular FormulaC23H16ClFN2O5S
Molecular Weight486.91 g/mol
Exact Mass486.05
IUPAC Namemethyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(F)cccc4Cl)cc32)cc1
InChIInChI=1S/C23H16ClFN2O5S/c1-32-23(29)15-7-9-17(10-8-15)33(30,31)27-20-11-14(5-6-16(20)13-26-27)12-21(28)22-18(24)3-2-4-19(22)25/h2-11,13H,12H2,1H3
InChIKeyURJCGYGXEGWOFC-UHFFFAOYSA-N
XLogP4.28
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-[1-(4-chloro-3-fluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161122540
1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 157228939
1-(2-chloro-6-fluorophenyl)-2-[1-(2,6-difluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161284199
2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
CID 160609969
1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
CID 161326533
1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
CID 147369142
1-(2-chloro-6-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966192
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonylpyrazolo[4,3-c]pyridin-6-yl]benzamide
CID 118033506
methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285024
1-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
CID 147081622
6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
CID 157187287
1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 159232127

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate (CID 161172445) is methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)n2ncc3ccc(CC(=O)c4c(F)cccc4Cl)cc32)cc1.
What is the InChIKey of methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate?
The InChIKey is URJCGYGXEGWOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O5S/c1-32-23(29)15-7-9-17(10-8-15)33(30,31)27-20-11-14(5-6-16(20)13-26-27)12-21(28)22-18(24)3-2-4-19(22)25/h2-11,13H,12H2,1H3.
What are the key properties of methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate?
methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate has a molecular weight of 486.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 161172445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).