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

C17H16ClN3O3S2 — CID 18591535

IUPACN-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc2c(c1)NC(SCC(=O)Nc1ccc(C)c(Cl)c1)=NS2(=O)=O
InChIInChI=1S/C17H16ClN3O3S2/c1-10-3-6-15-14(7-10)20-17(21-26(15,23)24)25-9-16(22)19-12-5-4-11(2)13(18)8-12/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYTDMJBYOEKZTIJ-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.80
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (PubChem CID 18591535) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
PubChem CID18591535
Molecular FormulaC17H16ClN3O3S2
Molecular Weight409.92 g/mol
Exact Mass409.03
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc2c(c1)NC(SCC(=O)Nc1ccc(C)c(Cl)c1)=NS2(=O)=O
InChIInChI=1S/C17H16ClN3O3S2/c1-10-3-6-15-14(7-10)20-17(21-26(15,23)24)25-9-16(22)19-12-5-4-11(2)13(18)8-12/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYTDMJBYOEKZTIJ-UHFFFAOYSA-N
XLogP3.80
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588831
N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(3-chloro-4-methylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595813
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (CID 18591535) is N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is Cc1ccc2c(c1)NC(SCC(=O)Nc1ccc(C)c(Cl)c1)=NS2(=O)=O.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The InChIKey is YTDMJBYOEKZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-10-3-6-15-14(7-10)20-17(21-26(15,23)24)25-9-16(22)19-12-5-4-11(2)13(18)8-12/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide has a molecular weight of 409.92 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).