1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide

C22H21F4N3O6S3 — CID 52948246

IUPAC1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F4N3O6S3/c23-16-6-2-4-8-18(16)36(30,31)29-17-7-3-1-5-15(17)13-20(29)37(32,33)28-11-9-21(10-12-28)14-19(21)27-38(34,35)22(24,25)26/h1-8,13,19,27H,9-12,14H2/t19-/m0/s1
InChIKeyZKCNEOIXQJGFAC-IBGZPJMESA-N
MW595.62 g/mol
LogP3.00
Rot. Bonds6

About 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide (PubChem CID 52948246) has the molecular formula C22H21F4N3O6S3 and a molecular weight of 595.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
PubChem CID52948246
Molecular FormulaC22H21F4N3O6S3
Molecular Weight595.62 g/mol
Exact Mass595.05
IUPAC Name1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
SMILESO=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F4N3O6S3/c23-16-6-2-4-8-18(16)36(30,31)29-17-7-3-1-5-15(17)13-20(29)37(32,33)28-11-9-21(10-12-28)14-19(21)27-38(34,35)22(24,25)26/h1-8,13,19,27H,9-12,14H2/t19-/m0/s1
InChIKeyZKCNEOIXQJGFAC-IBGZPJMESA-N
XLogP3.00
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide (CID 52948246) is 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide is O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The InChIKey is ZKCNEOIXQJGFAC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F4N3O6S3/c23-16-6-2-4-8-18(16)36(30,31)29-17-7-3-1-5-15(17)13-20(29)37(32,33)28-11-9-21(10-12-28)14-19(21)27-38(34,35)22(24,25)26/h1-8,13,19,27H,9-12,14H2/t19-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide has a molecular weight of 595.62 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2S)-6-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide is sourced from PubChem (CID 52948246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).