4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole

C22H18ClF5N2O2S — CID 176557035

IUPAC4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole
SMILESCC(F)(F)c1ccc(S(=O)(=O)n2nc(C3(F)CC(F)(F)CC34CC4)c3c(Cl)cccc32)cc1
InChIInChI=1S/C22H18ClF5N2O2S/c1-19(24,25)13-5-7-14(8-6-13)33(31,32)30-16-4-2-3-15(23)17(16)18(29-30)22(28)12-21(26,27)11-20(22)9-10-20/h2-8H,9-12H2,1H3
InChIKeyFYSDUFTXEACHMP-UHFFFAOYSA-N
MW504.91 g/mol
LogP6.41
Rot. Bonds4

About 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole

4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole (PubChem CID 176557035) has the molecular formula C22H18ClF5N2O2S and a molecular weight of 504.91 g/mol. Its IUPAC name is 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole.

Molecular Properties

Compound Name4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole
PubChem CID176557035
Molecular FormulaC22H18ClF5N2O2S
Molecular Weight504.91 g/mol
Exact Mass504.07
IUPAC Name4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole
SMILESCC(F)(F)c1ccc(S(=O)(=O)n2nc(C3(F)CC(F)(F)CC34CC4)c3c(Cl)cccc32)cc1
InChIInChI=1S/C22H18ClF5N2O2S/c1-19(24,25)13-5-7-14(8-6-13)33(31,32)30-16-4-2-3-15(23)17(16)18(29-30)22(28)12-21(26,27)11-20(22)9-10-20/h2-8H,9-12H2,1H3
InChIKeyFYSDUFTXEACHMP-UHFFFAOYSA-N
XLogP6.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 176557149
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CID 170607833
2-[4-[4-chloro-1-(4-methylphenyl)sulfonylindazol-3-yl]-4,7-diazaspiro[2.5]octan-7-yl]-2-methylpropane-1,3-diol
CID 170608129
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CID 175714173
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CID 4510553
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CID 24765755
1-(benzenesulfonyl)-3-(2,5-dimethylpyrrol-1-yl)-4-fluoroindazole
CID 2809939
N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole?
The IUPAC name of 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole (CID 176557035) is 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole.
What is the SMILES notation for 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole?
The canonical SMILES for 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole is CC(F)(F)c1ccc(S(=O)(=O)n2nc(C3(F)CC(F)(F)CC34CC4)c3c(Cl)cccc32)cc1.
What is the InChIKey of 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole?
The InChIKey is FYSDUFTXEACHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF5N2O2S/c1-19(24,25)13-5-7-14(8-6-13)33(31,32)30-16-4-2-3-15(23)17(16)18(29-30)22(28)12-21(26,27)11-20(22)9-10-20/h2-8H,9-12H2,1H3.
What are the key properties of 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole?
4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole has a molecular weight of 504.91 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-3-(5,5,7-trifluorospiro[2.4]heptan-7-yl)indazole is sourced from PubChem (CID 176557035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).