4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H19ClN2O3S — CID 16956426

IUPAC4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(C)c1N1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19ClN2O3S/c1-15-7-5-8-16(2)21(15)25-22(26)24(14-17-9-6-10-18(23)13-17)19-11-3-4-12-20(19)29(25,27)28/h3-13H,14H2,1-2H3
InChIKeyMOPBVDXAIJHGHA-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.29
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16956426) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16956426
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(C)c1N1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19ClN2O3S/c1-15-7-5-8-16(2)21(15)25-22(26)24(14-17-9-6-10-18(23)13-17)19-11-3-4-12-20(19)29(25,27)28/h3-13H,14H2,1-2H3
InChIKeyMOPBVDXAIJHGHA-UHFFFAOYSA-N
XLogP5.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 16956426) is 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cccc(C)c1N1C(=O)N(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MOPBVDXAIJHGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-15-7-5-8-16(2)21(15)25-22(26)24(14-17-9-6-10-18(23)13-17)19-11-3-4-12-20(19)29(25,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 426.93 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16956426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).