9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C23H25F3N4O6S — CID 155838637

About 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838637) has the molecular formula C23H25F3N4O6S and a molecular weight of 542.54 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155838637
• Molecular Formula: C23H25F3N4O6S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.14
• IUPAC Name: 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC3(CC(C(=O)NCc4cccnc4)=NO3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N4O4S.C2HF3O2/c1-16-5-7-18(8-6-16)30(27,28)25-11-3-9-21(15-25)12-19(24-29-21)20(26)23-14-17-4-2-10-22-13-17;3-2(4,5)1(6)7/h2,4-8,10,13H,3,9,11-12,14-15H2,1H3,(H,23,26);(H,6,7)
• InChIKey: WCVCBNADYDOFTP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155838637) is 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CCCC3(CC(C(=O)NCc4cccnc4)=NO3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WCVCBNADYDOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S.C2HF3O2/c1-16-5-7-18(8-6-16)30(27,28)25-11-3-9-21(15-25)12-19(24-29-21)20(26)23-14-17-4-2-10-22-13-17;3-2(4,5)1(6)7/h2,4-8,10,13H,3,9,11-12,14-15H2,1H3,(H,23,26);(H,6,7).

What are the key properties of 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).