methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate

C16H14N2O4S — CID 175523929

IUPACmethyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)13-8-6-12(7-9-13)10-18-11-17-23(20,21)15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3
InChIKeyYDACVPHRAXDYTG-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.21
Rot. Bonds3

About methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate

methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate (PubChem CID 175523929) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
PubChem CID175523929
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H14N2O4S/c1-22-16(19)13-8-6-12(7-9-13)10-18-11-17-23(20,21)15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3
InChIKeyYDACVPHRAXDYTG-UHFFFAOYSA-N
XLogP2.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 6626159
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-N,N-diethylacetamide
CID 8669477
4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342686
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 22589351
1-(2,5-dimethoxyphenyl)-2-(1,1-dioxo-1lambda6,2,4-benzothiadiazin-4-yl)ethanone
CID 2151551
4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342651
5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
CID 107342912
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
CID 107342600
[4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-yl]hydrazine
CID 107342830
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate (CID 175523929) is methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate is COC(=O)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate?
The InChIKey is YDACVPHRAXDYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-22-16(19)13-8-6-12(7-9-13)10-18-11-17-23(20,21)15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate?
methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate has a molecular weight of 330.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate is sourced from PubChem (CID 175523929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).