7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane

C22H21F4N3O6S3 — CID 52949380

IUPAC7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C22H21F4N3O6S3/c23-17-6-2-4-8-19(17)36(30,31)29-18-7-3-1-5-16(18)13-20(29)37(32,33)27-11-9-21(10-12-27)14-28(15-21)38(34,35)22(24,25)26/h1-8,13H,9-12,14-15H2
InChIKeyFVGRTMVTEUAEQW-UHFFFAOYSA-N
MW595.62 g/mol
LogP2.95
Rot. Bonds5

About 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane

7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane (PubChem CID 52949380) has the molecular formula C22H21F4N3O6S3 and a molecular weight of 595.62 g/mol. Its IUPAC name is 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane
PubChem CID52949380
Molecular FormulaC22H21F4N3O6S3
Molecular Weight595.62 g/mol
Exact Mass595.05
IUPAC Name7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C22H21F4N3O6S3/c23-17-6-2-4-8-19(17)36(30,31)29-18-7-3-1-5-16(18)13-20(29)37(32,33)27-11-9-21(10-12-27)14-28(15-21)38(34,35)22(24,25)26/h1-8,13H,9-12,14-15H2
InChIKeyFVGRTMVTEUAEQW-UHFFFAOYSA-N
XLogP2.95
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane (CID 52949380) is 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane is O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane?
The InChIKey is FVGRTMVTEUAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O6S3/c23-17-6-2-4-8-19(17)36(30,31)29-18-7-3-1-5-16(18)13-20(29)37(32,33)27-11-9-21(10-12-27)14-28(15-21)38(34,35)22(24,25)26/h1-8,13H,9-12,14-15H2.
What are the key properties of 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane?
7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane has a molecular weight of 595.62 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-(trifluoromethylsulfonyl)-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 52949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).