ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate

C18H25ClN2O5S — CID 58720639

IUPACethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate
SMILESCCCCOCCCN1C(C(Cl)C(=O)OCC)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C18H25ClN2O5S/c1-3-5-12-25-13-8-11-21-17(16(19)18(22)26-4-2)20-14-9-6-7-10-15(14)27(21,23)24/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3
InChIKeyATPBOWDZAGTBJG-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.10
Rot. Bonds10

About ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate

ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate (PubChem CID 58720639) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate
PubChem CID58720639
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate
SMILESCCCCOCCCN1C(C(Cl)C(=O)OCC)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C18H25ClN2O5S/c1-3-5-12-25-13-8-11-21-17(16(19)18(22)26-4-2)20-14-9-6-7-10-15(14)27(21,23)24/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3
InChIKeyATPBOWDZAGTBJG-UHFFFAOYSA-N
XLogP3.10
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate with MolForge

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Related Compounds

5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 90952255
benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 91197334
N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
CID 58720564
ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 20722475
2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,4,4,6,6-pentamethylheptan-2-ylsulfanyl)phenyl]acetamide
CID 58720603
ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 11555700
methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
CID 20722502
4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 20722439
propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate
CID 10215949
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 58825247
2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 20722316
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate?
The IUPAC name of ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate (CID 58720639) is ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate.
What is the SMILES notation for ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate?
The canonical SMILES for ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate is CCCCOCCCN1C(C(Cl)C(=O)OCC)=Nc2ccccc2S1(=O)=O.
What is the InChIKey of ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate?
The InChIKey is ATPBOWDZAGTBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-3-5-12-25-13-8-11-21-17(16(19)18(22)26-4-2)20-14-9-6-7-10-15(14)27(21,23)24/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate?
ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate has a molecular weight of 416.93 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-chloroacetate is sourced from PubChem (CID 58720639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).