1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide

C21H13F3N4O4S — CID 146301296

IUPAC1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC1(N2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H13F3N4O4S/c22-13-8-11(9-14(23)18(13)24)25-19(29)10-5-6-16-17(7-10)33(31,32)28-21(27-16)12-3-1-2-4-15(12)26-20(21)30/h1-9,27-28H,(H,25,29)(H,26,30)
InChIKeyZPUDJYDUEPJORI-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.87
Rot. Bonds2

About 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide

1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide (PubChem CID 146301296) has the molecular formula C21H13F3N4O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide.

Molecular Properties

Compound Name1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
PubChem CID146301296
Molecular FormulaC21H13F3N4O4S
Molecular Weight474.42 g/mol
Exact Mass474.06
IUPAC Name1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC1(N2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H13F3N4O4S/c22-13-8-11(9-14(23)18(13)24)25-19(29)10-5-6-16-17(7-10)33(31,32)28-21(27-16)12-3-1-2-4-15(12)26-20(21)30/h1-9,27-28H,(H,25,29)(H,26,30)
InChIKeyZPUDJYDUEPJORI-UHFFFAOYSA-N
XLogP2.87
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1,1-dioxo-3-pyrazin-2-yl-N-(3,4,5-trifluorophenyl)-2,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301306
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
3,3-dimethyl-2-oxo-N-phenyl-1H-indole-6-carboxamide
CID 14624056
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174

Frequently Asked Questions

What is the IUPAC name of 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide?
The IUPAC name of 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide (CID 146301296) is 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide.
What is the SMILES notation for 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide?
The canonical SMILES for 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)NC1(N2)C(=O)Nc2ccccc21.
What is the InChIKey of 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide?
The InChIKey is ZPUDJYDUEPJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4S/c22-13-8-11(9-14(23)18(13)24)25-19(29)10-5-6-16-17(7-10)33(31,32)28-21(27-16)12-3-1-2-4-15(12)26-20(21)30/h1-9,27-28H,(H,25,29)(H,26,30).
What are the key properties of 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide?
1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide is sourced from PubChem (CID 146301296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).