2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

C20H23N3O4S2 — CID 22589041

IUPAC2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCCN1C(SCC(=O)NCc2cccc(OC)c2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H23N3O4S2/c1-3-11-23-17-9-4-5-10-18(17)29(25,26)22-20(23)28-14-19(24)21-13-15-7-6-8-16(12-15)27-2/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,24)
InChIKeyXWLWJBSEFNNOFI-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.02
Rot. Bonds7

About 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 22589041) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID22589041
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCCN1C(SCC(=O)NCc2cccc(OC)c2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H23N3O4S2/c1-3-11-23-17-9-4-5-10-18(17)29(25,26)22-20(23)28-14-19(24)21-13-15-7-6-8-16(12-15)27-2/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,24)
InChIKeyXWLWJBSEFNNOFI-UHFFFAOYSA-N
XLogP3.02
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 22589283
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46279820
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7692216
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 16542555
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355
N-[(3-methoxyphenyl)methyl]-2-[[(2R)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 92725903
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 29240074

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 22589041) is 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is CCCN1C(SCC(=O)NCc2cccc(OC)c2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is XWLWJBSEFNNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-3-11-23-17-9-4-5-10-18(17)29(25,26)22-20(23)28-14-19(24)21-13-15-7-6-8-16(12-15)27-2/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,24).
What are the key properties of 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22589041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).