N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

C16H14ClN3O4S2 — CID 22588971

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C16H14ClN3O4S2/c1-24-13-7-6-10(17)8-12(13)18-15(21)9-25-16-19-11-4-2-3-5-14(11)26(22,23)20-16/h2-8H,9H2,1H3,(H,18,21)(H,19,20)
InChIKeyLRDQLWCKVYTIFT-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.19
Rot. Bonds4

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

N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (PubChem CID 22588971) has the molecular formula C16H14ClN3O4S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
PubChem CID22588971
Molecular FormulaC16H14ClN3O4S2
Molecular Weight411.89 g/mol
Exact Mass411.01
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C16H14ClN3O4S2/c1-24-13-7-6-10(17)8-12(13)18-15(21)9-25-16-19-11-4-2-3-5-14(11)26(22,23)20-16/h2-8H,9H2,1H3,(H,18,21)(H,19,20)
InChIKeyLRDQLWCKVYTIFT-UHFFFAOYSA-N
XLogP3.19
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433
N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588831
N-(5-chloro-2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755341
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874
N-(5-chloro-2-methoxyphenyl)-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 30970669
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135452696
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-(5-chloro-2-methoxyphenyl)-2-(3-ethylquinolin-2-yl)sulfanylacetamide
CID 3207915
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403338
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (CID 22588971) is N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The InChIKey is LRDQLWCKVYTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S2/c1-24-13-7-6-10(17)8-12(13)18-15(21)9-25-16-19-11-4-2-3-5-14(11)26(22,23)20-16/h2-8H,9H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide has a molecular weight of 411.89 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22588971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).