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

C29H26ClF4N3O5S2 — CID 86275342

IUPACN-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H26ClF4N3O5S2/c30-19-14-22(29(32,33)34)24(35-15-19)16-36-27(38)18-3-8-25-23(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
InChIKeyXHHOMZJUDICMLT-UHFFFAOYSA-N
MW672.12 g/mol
LogP5.26
Rot. Bonds6

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

N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 86275342) has the molecular formula C29H26ClF4N3O5S2 and a molecular weight of 672.12 g/mol. Its IUPAC name is N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID86275342
Molecular FormulaC29H26ClF4N3O5S2
Molecular Weight672.12 g/mol
Exact Mass671.09
IUPAC NameN-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H26ClF4N3O5S2/c30-19-14-22(29(32,33)34)24(35-15-19)16-36-27(38)18-3-8-25-23(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
InChIKeyXHHOMZJUDICMLT-UHFFFAOYSA-N
XLogP5.26
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.12
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bay-784
CID 85469632
N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71623059
N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666542
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666685
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[5-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71668147
N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86272223
1-(3-cyanophenyl)sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86274853
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275343
N-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)-2-cyclopropyl-1-((4-fluorophenyl)sulfonyl)-2',3',5',6'-tetrahydrospiro[indoline-3,4'-thiopyran]-5-carboxamide 1',1'-dioxide
CID 86275345
1-(4-chlorophenyl)sulfonyl-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275573
1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118178983
1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 162665107

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 86275342) is N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is XHHOMZJUDICMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4N3O5S2/c30-19-14-22(29(32,33)34)24(35-15-19)16-36-27(38)18-3-8-25-23(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38).
What are the key properties of N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 672.12 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 86275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).