4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide

C26H24F3N3O3S — CID 83281894

IUPAC4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide
SMILESCCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H24F3N3O3S/c1-4-12-32-22-11-10-20(30-25(33)19-9-8-17(3)21(14-19)26(27,28)29)15-23(22)36(34,35)31-24(32)18-7-5-6-16(2)13-18/h5-11,13-15H,4,12H2,1-3H3,(H,30,33)
InChIKeyUJWJZQUQBNIVHM-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.94
Rot. Bonds5

About 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide

4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide (PubChem CID 83281894) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide
PubChem CID83281894
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide
SMILESCCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H24F3N3O3S/c1-4-12-32-22-11-10-20(30-25(33)19-9-8-17(3)21(14-19)26(27,28)29)15-23(22)36(34,35)31-24(32)18-7-5-6-16(2)13-18/h5-11,13-15H,4,12H2,1-3H3,(H,30,33)
InChIKeyUJWJZQUQBNIVHM-UHFFFAOYSA-N
XLogP5.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-butyl-3-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-2-chlorobenzamide
CID 83286807
N-[3-(4-methoxyphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]acetamide
CID 71958942
2-methyl-N-[3-(2-methylpropyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]benzamide
CID 83289381
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801775
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
4-methoxy-N-[3-(4-methoxyphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]benzamide
CID 83280175
1-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 55520483
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
CID 83281586
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
N-(3,4-dimethylphenyl)-N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770739

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide (CID 83281894) is 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide is CCCN1C(c2cccc(C)c2)=NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is UJWJZQUQBNIVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-4-12-32-22-11-10-20(30-25(33)19-9-8-17(3)21(14-19)26(27,28)29)15-23(22)36(34,35)31-24(32)18-7-5-6-16(2)13-18/h5-11,13-15H,4,12H2,1-3H3,(H,30,33).
What are the key properties of 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide?
4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 515.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-methylphenyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-7-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 83281894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).