2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide

C30H29F4N3O4S2 — CID 154467164

About 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 154467164) has the molecular formula C30H29F4N3O4S2 and a molecular weight of 635.71 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 154467164
• Molecular Formula: C30H29F4N3O4S2
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.15
• IUPAC Name: 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: [H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)NCc3ccccc3C(F)F)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
• InChI: InChI=1S/C30H29F4N3O4S2/c31-20-7-9-21(10-8-20)43(40,41)37-24-12-11-23(29(38)36-17-19-3-1-2-4-22(19)28(33)34)26(32)25(24)30(27(37)18-5-6-18)13-15-42(35,39)16-14-30/h1-4,7-12,18,27-28,35H,5-6,13-17H2,(H,36,38)
• InChIKey: GOOBKSZIAYXQJK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 107.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 154467164) is 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide is [H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)NCc3ccccc3C(F)F)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.

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

The InChIKey is GOOBKSZIAYXQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O4S2/c31-20-7-9-21(10-8-20)43(40,41)37-24-12-11-23(29(38)36-17-19-3-1-2-4-22(19)28(33)34)26(32)25(24)30(27(37)18-5-6-18)13-15-42(35,39)16-14-30/h1-4,7-12,18,27-28,35H,5-6,13-17H2,(H,36,38).

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

2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 635.71 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 154467164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).