6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H10Cl2N2O2S — CID 125485860

IUPAC6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(Cc2ccc(Cl)cc2)Nc2cc(Cl)ccc21
InChIInChI=1S/C14H10Cl2N2O2S/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)21(19,20)18-14/h1-6,8H,7H2,(H,17,18)
InChIKeyJRXIQQAYTNVKQY-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.75
Rot. Bonds2

About 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 125485860) has the molecular formula C14H10Cl2N2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID125485860
Molecular FormulaC14H10Cl2N2O2S
Molecular Weight341.22 g/mol
Exact Mass339.98
IUPAC Name6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(Cc2ccc(Cl)cc2)Nc2cc(Cl)ccc21
InChIInChI=1S/C14H10Cl2N2O2S/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)21(19,20)18-14/h1-6,8H,7H2,(H,17,18)
InChIKeyJRXIQQAYTNVKQY-UHFFFAOYSA-N
XLogP3.75
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 125485860) is 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(Cc2ccc(Cl)cc2)Nc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JRXIQQAYTNVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O2S/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)21(19,20)18-14/h1-6,8H,7H2,(H,17,18).
What are the key properties of 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 341.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 125485860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).