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

C30H27ClF5N3O6S2 — CID 86275804

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 86275804) has the molecular formula C30H27ClF5N3O6S2 and a molecular weight of 720.14 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 86275804
• Molecular Formula: C30H27ClF5N3O6S2
• Molecular Weight: 720.14 g/mol
• Exact Mass: 719.09
• IUPAC Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C30H27ClF5N3O6S2/c31-23-13-19(30(34,35)36)15-37-24(23)16-38-27(40)18-6-7-25-22(12-18)29(8-10-46(41,42)11-9-29)26(17-4-5-17)39(25)47(43,44)21-3-1-2-20(14-21)45-28(32)33/h1-3,6-7,12-15,17,26,28H,4-5,8-11,16H2,(H,38,40)
• InChIKey: ORFXLMYACFDHLA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.14
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 86275804) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1.

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

The InChIKey is ORFXLMYACFDHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF5N3O6S2/c31-23-13-19(30(34,35)36)15-37-24(23)16-38-27(40)18-6-7-25-22(12-18)29(8-10-46(41,42)11-9-29)26(17-4-5-17)39(25)47(43,44)21-3-1-2-20(14-21)45-28(32)33/h1-3,6-7,12-15,17,26,28H,4-5,8-11,16H2,(H,38,40).

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 720.14 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 86275804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).