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

C19H17F3N4O4S — CID 146301476

IUPAC2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCN1CCC(N2C(=O)Nc3ccc(C(=O)Nc4cc(F)c(F)c(F)c4)cc3S2(=O)=O)C1
InChIInChI=1S/C19H17F3N4O4S/c1-25-5-4-12(9-25)26-19(28)24-15-3-2-10(6-16(15)31(26,29)30)18(27)23-11-7-13(20)17(22)14(21)8-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,27)(H,24,28)
InChIKeyWIZZBTIQZQUWOT-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.60
Rot. Bonds3

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

2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301476) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301476
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCN1CCC(N2C(=O)Nc3ccc(C(=O)Nc4cc(F)c(F)c(F)c4)cc3S2(=O)=O)C1
InChIInChI=1S/C19H17F3N4O4S/c1-25-5-4-12(9-25)26-19(28)24-15-3-2-10(6-16(15)31(26,29)30)18(27)23-11-7-13(20)17(22)14(21)8-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,27)(H,24,28)
InChIKeyWIZZBTIQZQUWOT-UHFFFAOYSA-N
XLogP2.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.60
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

2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
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
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240
11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
CID 146301494
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
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',2-trioxo-N-(3,4,5-trifluorophenyl)spiro[1H-indole-3,3'-2,4-dihydro-1λ6,2,4-benzothiadiazine]-7'-carboxamide
CID 146301296
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301476) is 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is CN1CCC(N2C(=O)Nc3ccc(C(=O)Nc4cc(F)c(F)c(F)c4)cc3S2(=O)=O)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is WIZZBTIQZQUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-25-5-4-12(9-25)26-19(28)24-15-3-2-10(6-16(15)31(26,29)30)18(27)23-11-7-13(20)17(22)14(21)8-11/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 454.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).