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

C29H26ClF5N4O4S2 — CID 118146664

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 118146664) has the molecular formula C29H26ClF5N4O4S2 and a molecular weight of 689.13 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 118146664
• Molecular Formula: C29H26ClF5N4O4S2
• Molecular Weight: 689.13 g/mol
• Exact Mass: 688.10
• IUPAC Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-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)NCc3ncc(C(F)(F)F)cc3Cl)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
• InChI: InChI=1S/C29H26ClF5N4O4S2/c30-21-13-17(29(33,34)35)14-37-22(21)15-38-27(40)20-7-8-23-24(25(20)32)28(9-11-44(36,41)12-10-28)26(16-1-2-16)39(23)45(42,43)19-5-3-18(31)4-6-19/h3-8,13-14,16,26,36H,1-2,9-12,15H2,(H,38,40)
• InChIKey: SBRUNDBZRYPGLY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.13
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 118146664) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-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)NCc3ncc(C(F)(F)F)cc3Cl)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.

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

The InChIKey is SBRUNDBZRYPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF5N4O4S2/c30-21-13-17(29(33,34)35)14-37-22(21)15-38-27(40)20-7-8-23-24(25(20)32)28(9-11-44(36,41)12-10-28)26(16-1-2-16)39(23)45(42,43)19-5-3-18(31)4-6-19/h3-8,13-14,16,26,36H,1-2,9-12,15H2,(H,38,40).

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 689.13 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 118146664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).