2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C20H21F4N3O5S2 — CID 155841712

About 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155841712) has the molecular formula C20H21F4N3O5S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155841712
• Molecular Formula: C20H21F4N3O5S2
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.09
• IUPAC Name: 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CC(=O)N(c2ccsc2)CC12CCN(S(=O)(=O)c1ccccc1F)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20FN3O3S2.C2HF3O2/c1-20-10-17(23)22(14-6-9-26-11-14)13-18(20)7-8-21(12-18)27(24,25)16-5-3-2-4-15(16)19;3-2(4,5)1(6)7/h2-6,9,11H,7-8,10,12-13H2,1H3;(H,6,7)
• InChIKey: CJNOAXGLTZBXFK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155841712) is 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccsc2)CC12CCN(S(=O)(=O)c1ccccc1F)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is CJNOAXGLTZBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2.C2HF3O2/c1-20-10-17(23)22(14-6-9-26-11-14)13-18(20)7-8-21(12-18)27(24,25)16-5-3-2-4-15(16)19;3-2(4,5)1(6)7/h2-6,9,11H,7-8,10,12-13H2,1H3;(H,6,7).

What are the key properties of 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.53 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).