[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate

C21H23N3O5S — CID 18560261

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1C
InChIInChI=1S/C21H23N3O5S/c1-14-10-11-16(12-15(14)2)22-20(25)13-29-21(26)9-5-8-19-23-17-6-3-4-7-18(17)30(27,28)24-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQZEGUAMHTOCGMS-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.17
Rot. Bonds7

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate (PubChem CID 18560261) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate
PubChem CID18560261
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1C
InChIInChI=1S/C21H23N3O5S/c1-14-10-11-16(12-15(14)2)22-20(25)13-29-21(26)9-5-8-19-23-17-6-3-4-7-18(17)30(27,28)24-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQZEGUAMHTOCGMS-UHFFFAOYSA-N
XLogP3.17
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(3-methylphenyl)butanamide
CID 22588518
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-N-(3-methoxypropyl)butanamide
CID 15996356
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
N-(2,6-dimethylphenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588773
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715069
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
CID 8003560
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602698
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7856028
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate (CID 18560261) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate is Cc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate?
The InChIKey is QZEGUAMHTOCGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-10-11-16(12-15(14)2)22-20(25)13-29-21(26)9-5-8-19-23-17-6-3-4-7-18(17)30(27,28)24-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate has a molecular weight of 429.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)butanoate is sourced from PubChem (CID 18560261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).