ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

C22H25N3O5S2 — CID 16956394

IUPACethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCN1C(SCC(=O)Nc2ccccc2C(=O)OCC)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H25N3O5S2/c1-3-5-14-25-18-12-8-9-13-19(18)32(28,29)24-22(25)31-15-20(26)23-17-11-7-6-10-16(17)21(27)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,26)
InChIKeyZEIJMJLPXGTBMG-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 16956394) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID16956394
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Nameethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCN1C(SCC(=O)Nc2ccccc2C(=O)OCC)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H25N3O5S2/c1-3-5-14-25-18-12-8-9-13-19(18)32(28,29)24-22(25)31-15-20(26)23-17-11-7-6-10-16(17)21(27)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,26)
InChIKeyZEIJMJLPXGTBMG-UHFFFAOYSA-N
XLogP3.90
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 16804723
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899
methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 16956410
N-(4-chlorophenyl)-2-[(4-ethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22589413
ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580014
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 16956394) is ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCN1C(SCC(=O)Nc2ccccc2C(=O)OCC)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZEIJMJLPXGTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-5-14-25-18-12-8-9-13-19(18)32(28,29)24-22(25)31-15-20(26)23-17-11-7-6-10-16(17)21(27)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 475.59 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 16956394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).