3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C22H17Cl3N2O4S — CID 132591484

IUPAC3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCOc1cc(C2=NS(=O)(=O)c3ccccc3N2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O4S/c1-2-30-19-10-14(22-26-18-5-3-4-6-20(18)32(28,29)27-22)9-17(25)21(19)31-12-13-7-8-15(23)11-16(13)24/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyWZLXLEMEITWBGV-UHFFFAOYSA-N
MW511.81 g/mol
LogP6.19
Rot. Bonds6

About 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 132591484) has the molecular formula C22H17Cl3N2O4S and a molecular weight of 511.81 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID132591484
Molecular FormulaC22H17Cl3N2O4S
Molecular Weight511.81 g/mol
Exact Mass510.00
IUPAC Name3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCOc1cc(C2=NS(=O)(=O)c3ccccc3N2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O4S/c1-2-30-19-10-14(22-26-18-5-3-4-6-20(18)32(28,29)27-22)9-17(25)21(19)31-12-13-7-8-15(23)11-16(13)24/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyWZLXLEMEITWBGV-UHFFFAOYSA-N
XLogP6.19
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 132591484) is 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCOc1cc(C2=NS(=O)(=O)c3ccccc3N2)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WZLXLEMEITWBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O4S/c1-2-30-19-10-14(22-26-18-5-3-4-6-20(18)32(28,29)27-22)9-17(25)21(19)31-12-13-7-8-15(23)11-16(13)24/h3-11H,2,12H2,1H3,(H,26,27).
What are the key properties of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 511.81 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 132591484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).