6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

C16H14Cl2N2O5S — CID 67817676

IUPAC6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCOc1ccccc1
InChIInChI=1S/C16H14Cl2N2O5S/c17-10-8-12(18)14-13(9-10)19-15(16(21)22)20(26(14,23)24)6-7-25-11-4-2-1-3-5-11/h1-5,8-9,15,19H,6-7H2,(H,21,22)
InChIKeyBLYWVBPGBHCYEW-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.90
Rot. Bonds5

About 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (PubChem CID 67817676) has the molecular formula C16H14Cl2N2O5S and a molecular weight of 417.27 g/mol. Its IUPAC name is 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
PubChem CID67817676
Molecular FormulaC16H14Cl2N2O5S
Molecular Weight417.27 g/mol
Exact Mass416.00
IUPAC Name6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCOc1ccccc1
InChIInChI=1S/C16H14Cl2N2O5S/c17-10-8-12(18)14-13(9-10)19-15(16(21)22)20(26(14,23)24)6-7-25-11-4-2-1-3-5-11/h1-5,8-9,15,19H,6-7H2,(H,21,22)
InChIKeyBLYWVBPGBHCYEW-UHFFFAOYSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
CID 10435230
3,5-dichloro-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17133560
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
3,5-dichloro-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 17133532
(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615981
N-(3,5-dichlorophenyl)-3-phenoxypropanamide
CID 26591488
1-(3,5-dichlorophenyl)-2-phenoxyethanone
CID 146005989
N-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121427392
N-(3-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822742
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
6-chloro-3-(2-phenoxyethyl)-1,4-dihydroquinazolin-2-one
CID 175720040
2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895378

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (CID 67817676) is 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is O=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCOc1ccccc1.
What is the InChIKey of 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The InChIKey is BLYWVBPGBHCYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5S/c17-10-8-12(18)14-13(9-10)19-15(16(21)22)20(26(14,23)24)6-7-25-11-4-2-1-3-5-11/h1-5,8-9,15,19H,6-7H2,(H,21,22).
What are the key properties of 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid has a molecular weight of 417.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 67817676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).