methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate

C31H29F3N2O8S2 — CID 71666390

About methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate

methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate (PubChem CID 71666390) has the molecular formula C31H29F3N2O8S2 and a molecular weight of 678.71 g/mol. Its IUPAC name is methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
• PubChem CID: 71666390
• Molecular Formula: C31H29F3N2O8S2
• Molecular Weight: 678.71 g/mol
• Exact Mass: 678.13
• IUPAC Name: methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C31H29F3N2O8S2/c1-43-29(38)21-4-2-5-22(16-21)35-28(37)20-10-11-26-25(17-20)30(12-14-45(39,40)15-13-30)27(19-8-9-19)36(26)46(41,42)24-7-3-6-23(18-24)44-31(32,33)34/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,35,37)
• InChIKey: QYBKDRPRXZDVGY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate (CID 71666390) is methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate?

The InChIKey is QYBKDRPRXZDVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O8S2/c1-43-29(38)21-4-2-5-22(16-21)35-28(37)20-10-11-26-25(17-20)30(12-14-45(39,40)15-13-30)27(19-8-9-19)36(26)46(41,42)24-7-3-6-23(18-24)44-31(32,33)34/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,35,37).

What are the key properties of methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate?

methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate has a molecular weight of 678.71 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate is sourced from PubChem (CID 71666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).