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

C28H26ClF2N3O5S2 — CID 71666542

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

N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666542) has the molecular formula C28H26ClF2N3O5S2 and a molecular weight of 622.12 g/mol. Its IUPAC name is N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 71666542
• Molecular Formula: C28H26ClF2N3O5S2
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.10
• IUPAC Name: N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: O=C(NCc1ncc(F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H26ClF2N3O5S2/c29-23-14-20(31)15-32-24(23)16-33-27(35)18-3-8-25-22(13-18)28(9-11-40(36,37)12-10-28)26(17-1-2-17)34(25)41(38,39)21-6-4-19(30)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,33,35)
• InChIKey: XSFHBHORXUZSAV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666542) is N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncc(F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is XSFHBHORXUZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O5S2/c29-23-14-20(31)15-32-24(23)16-33-27(35)18-3-8-25-22(13-18)28(9-11-40(36,37)12-10-28)26(17-1-2-17)34(25)41(38,39)21-6-4-19(30)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,33,35).

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

N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 622.12 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).