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

C29H27F4N3O5S2 — CID 71666388

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

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666388) has the molecular formula C29H27F4N3O5S2 and a molecular weight of 637.68 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 71666388
• Molecular Formula: C29H27F4N3O5S2
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.13
• IUPAC Name: 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: O=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H27F4N3O5S2/c30-20-6-8-21(9-7-20)43(40,41)36-25-10-5-19(27(37)35-17-24-22(29(31,32)33)2-1-13-34-24)16-23(25)28(26(36)18-3-4-18)11-14-42(38,39)15-12-28/h1-2,5-10,13,16,18,26H,3-4,11-12,14-15,17H2,(H,35,37)
• InChIKey: QVBCJIHKCSSGJT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	4.60
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-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666388) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncccc1C(F)(F)F)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-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

The InChIKey is QVBCJIHKCSSGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O5S2/c30-20-6-8-21(9-7-20)43(40,41)36-25-10-5-19(27(37)35-17-24-22(29(31,32)33)2-1-13-34-24)16-23(25)28(26(36)18-3-4-18)11-14-42(38,39)15-12-28/h1-2,5-10,13,16,18,26H,3-4,11-12,14-15,17H2,(H,35,37).

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

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 637.68 g/mol, XLogP of 4.60, 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-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).