1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide

C19H11F3N4O4S — CID 146301326

IUPAC1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(c1cccnc1)C(=O)N2
InChIInChI=1S/C19H11F3N4O4S/c20-13-7-11(8-14(21)17(13)22)24-18(27)10-3-4-15-16(6-10)31(29,30)26(19(28)25-15)12-2-1-5-23-9-12/h1-9H,(H,24,27)(H,25,28)
InChIKeyDTMXWQQHGQJORB-UHFFFAOYSA-N
MW448.38 g/mol
LogP3.49
Rot. Bonds3

About 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide

1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301326) has the molecular formula C19H11F3N4O4S and a molecular weight of 448.38 g/mol. Its IUPAC name is 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301326
Molecular FormulaC19H11F3N4O4S
Molecular Weight448.38 g/mol
Exact Mass448.05
IUPAC Name1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(c1cccnc1)C(=O)N2
InChIInChI=1S/C19H11F3N4O4S/c20-13-7-11(8-14(21)17(13)22)24-18(27)10-3-4-15-16(6-10)31(29,30)26(19(28)25-15)12-2-1-5-23-9-12/h1-9H,(H,24,27)(H,25,28)
InChIKeyDTMXWQQHGQJORB-UHFFFAOYSA-N
XLogP3.49
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
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-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',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
CID 146301296
4-chloro-3-(pyridin-3-ylmethylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397502
2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
CID 973223
N-pyridin-3-yl-2,3-dihydro-1H-indole-5-carboxamide
CID 43142430
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
CID 146301381

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301326) is 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(c1cccnc1)C(=O)N2.
What is the InChIKey of 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is DTMXWQQHGQJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O4S/c20-13-7-11(8-14(21)17(13)22)24-18(27)10-3-4-15-16(6-10)31(29,30)26(19(28)25-15)12-2-1-5-23-9-12/h1-9H,(H,24,27)(H,25,28).
What are the key properties of 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).