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

C30H27F6N3O6S2 — CID 71666392

IUPAC2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H27F6N3O6S2/c31-29(32,33)22-5-2-12-37-24(22)17-38-27(40)19-8-9-25-23(15-19)28(10-13-46(41,42)14-11-28)26(18-6-7-18)39(25)47(43,44)21-4-1-3-20(16-21)45-30(34,35)36/h1-5,8-9,12,15-16,18,26H,6-7,10-11,13-14,17H2,(H,38,40)
InChIKeyCWFNGSSOHFLUAJ-UHFFFAOYSA-N
MW703.68 g/mol
LogP5.36
Rot. Bonds7

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

2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666392) has the molecular formula C30H27F6N3O6S2 and a molecular weight of 703.68 g/mol. Its IUPAC name is 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71666392
Molecular FormulaC30H27F6N3O6S2
Molecular Weight703.68 g/mol
Exact Mass703.12
IUPAC Name2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H27F6N3O6S2/c31-29(32,33)22-5-2-12-37-24(22)17-38-27(40)19-8-9-25-23(15-19)28(10-13-46(41,42)14-11-28)26(18-6-7-18)39(25)47(43,44)21-4-1-3-20(16-21)45-30(34,35)36/h1-5,8-9,12,15-16,18,26H,6-7,10-11,13-14,17H2,(H,38,40)
InChIKeyCWFNGSSOHFLUAJ-UHFFFAOYSA-N
XLogP5.36
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.68
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666392) is 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is CWFNGSSOHFLUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O6S2/c31-29(32,33)22-5-2-12-37-24(22)17-38-27(40)19-8-9-25-23(15-19)28(10-13-46(41,42)14-11-28)26(18-6-7-18)39(25)47(43,44)21-4-1-3-20(16-21)45-30(34,35)36/h1-5,8-9,12,15-16,18,26H,6-7,10-11,13-14,17H2,(H,38,40).
What are the key properties of 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 703.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).