ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

C16H16N2O4S — CID 92867827

IUPACethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(19)12-9-7-11(8-10-12)15-17-13-5-3-4-6-14(13)23(20,21)18-15/h3-10,15,17-18H,2H2,1H3/t15-/m1/s1
InChIKeyOYJKBWWWIVMSML-OAHLLOKOSA-N
MW332.38 g/mol
LogP2.27
Rot. Bonds3

About ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 92867827) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID92867827
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(19)12-9-7-11(8-10-12)15-17-13-5-3-4-6-14(13)23(20,21)18-15/h3-10,15,17-18H,2H2,1H3/t15-/m1/s1
InChIKeyOYJKBWWWIVMSML-OAHLLOKOSA-N
XLogP2.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27373779
[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867853
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27374756
(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867840
4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methoxyethyl)benzamide
CID 46355362
(3S)-3-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92867860
N-(2-chloro-4-methylphenyl)-4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzamide
CID 46369447
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 51966284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 92867827) is ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is CCOC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1.
What is the InChIKey of ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is OYJKBWWWIVMSML-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-2-22-16(19)12-9-7-11(8-10-12)15-17-13-5-3-4-6-14(13)23(20,21)18-15/h3-10,15,17-18H,2H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate has a molecular weight of 332.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 92867827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).