2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H26F5N3O5S2 — CID 86275343

About 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 86275343) has the molecular formula C29H26F5N3O5S2 and a molecular weight of 655.67 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 86275343
• Molecular Formula: C29H26F5N3O5S2
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.12
• IUPAC Name: 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: O=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H26F5N3O5S2/c30-20-4-6-21(7-5-20)44(41,42)37-25-8-3-18(27(38)36-16-24-23(31)14-19(15-35-24)29(32,33)34)13-22(25)28(26(37)17-1-2-17)9-11-43(39,40)12-10-28/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
• InChIKey: OADJXDCISBJQML-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 86275343) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

The InChIKey is OADJXDCISBJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N3O5S2/c30-20-4-6-21(7-5-20)44(41,42)37-25-8-3-18(27(38)36-16-24-23(31)14-19(15-35-24)29(32,33)34)13-22(25)28(26(37)17-1-2-17)9-11-43(39,40)12-10-28/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38).

What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 655.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 86275343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).