N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

C18H19N3O3S2 — CID 22588831

IUPACN-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSC2=NS(=O)(=O)c3ccc(C)cc3N2)c1
InChIInChI=1S/C18H19N3O3S2/c1-11-4-6-13(3)14(8-11)19-17(22)10-25-18-20-15-9-12(2)5-7-16(15)26(23,24)21-18/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyISXWQVSIJUIJMJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.45
Rot. Bonds3

About N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (PubChem CID 22588831) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
PubChem CID22588831
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC NameN-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSC2=NS(=O)(=O)c3ccc(C)cc3N2)c1
InChIInChI=1S/C18H19N3O3S2/c1-11-4-6-13(3)14(8-11)19-17(22)10-25-18-20-15-9-12(2)5-7-16(15)26(23,24)21-18/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyISXWQVSIJUIJMJ-UHFFFAOYSA-N
XLogP3.45
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18591535
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 18591546
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588971
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
2-(2-amino-4-methylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43302578
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetamide
CID 7183885
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 25406762

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (CID 22588831) is N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSC2=NS(=O)(=O)c3ccc(C)cc3N2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The InChIKey is ISXWQVSIJUIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-4-6-13(3)14(8-11)19-17(22)10-25-18-20-15-9-12(2)5-7-16(15)26(23,24)21-18/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22588831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).