2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H28F3N3O6S2 — CID 71666393

IUPAC2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCc1cncc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C29H28F3N3O6S2/c1-18-13-21(17-33-16-18)34-27(36)20-7-8-25-24(14-20)28(9-11-42(37,38)12-10-28)26(19-5-6-19)35(25)43(39,40)23-4-2-3-22(15-23)41-29(30,31)32/h2-4,7-8,13-17,19,26H,5-6,9-12H2,1H3,(H,34,36)
InChIKeyZWNYRMMGDHLZCW-UHFFFAOYSA-N
MW635.69 g/mol
LogP4.97
Rot. Bonds6

About 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666393) has the molecular formula C29H28F3N3O6S2 and a molecular weight of 635.69 g/mol. Its IUPAC name is 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71666393
Molecular FormulaC29H28F3N3O6S2
Molecular Weight635.69 g/mol
Exact Mass635.14
IUPAC Name2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESCc1cncc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C29H28F3N3O6S2/c1-18-13-21(17-33-16-18)34-27(36)20-7-8-25-24(14-20)28(9-11-42(37,38)12-10-28)26(19-5-6-19)35(25)43(39,40)23-4-2-3-22(15-23)41-29(30,31)32/h2-4,7-8,13-17,19,26H,5-6,9-12H2,1H3,(H,34,36)
InChIKeyZWNYRMMGDHLZCW-UHFFFAOYSA-N
XLogP4.97
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666393) is 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide is Cc1cncc(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 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is ZWNYRMMGDHLZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6S2/c1-18-13-21(17-33-16-18)34-27(36)20-7-8-25-24(14-20)28(9-11-42(37,38)12-10-28)26(19-5-6-19)35(25)43(39,40)23-4-2-3-22(15-23)41-29(30,31)32/h2-4,7-8,13-17,19,26H,5-6,9-12H2,1H3,(H,34,36).
What are the key properties of 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 635.69 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(5-methyl-3-pyridinyl)-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).