ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

C22H26N2O5S — CID 20722475

IUPACethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C
InChIInChI=1S/C22H26N2O5S/c1-4-28-22(25)15-21-23-18-8-5-6-9-20(18)30(26,27)24(21)12-7-13-29-19-11-10-16(2)14-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3
InChIKeyPOHQAEQEXCUJRF-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (PubChem CID 20722475) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
PubChem CID20722475
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C
InChIInChI=1S/C22H26N2O5S/c1-4-28-22(25)15-21-23-18-8-5-6-9-20(18)30(26,27)24(21)12-7-13-29-19-11-10-16(2)14-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3
InChIKeyPOHQAEQEXCUJRF-UHFFFAOYSA-N
XLogP3.76
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (CID 20722475) is ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is CCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?
The InChIKey is POHQAEQEXCUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-28-22(25)15-21-23-18-8-5-6-9-20(18)30(26,27)24(21)12-7-13-29-19-11-10-16(2)14-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3.
What are the key properties of ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?
ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate has a molecular weight of 430.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is sourced from PubChem (CID 20722475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).