4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C23H20ClFN2O5S — CID 72721380

IUPAC4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(C)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H20ClFN2O5S/c1-14-10-17(24)16(18(25)11-14)13-26-19-6-4-5-7-22(19)33(29,30)27(23(26)28)15-8-9-20(31-2)21(12-15)32-3/h4-12H,13H2,1-3H3
InChIKeyUGQOBSSEDISDBN-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.14
Rot. Bonds5

About 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721380) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721380
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(C)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H20ClFN2O5S/c1-14-10-17(24)16(18(25)11-14)13-26-19-6-4-5-7-22(19)33(29,30)27(23(26)28)15-8-9-20(31-2)21(12-15)32-3/h4-12H,13H2,1-3H3
InChIKeyUGQOBSSEDISDBN-UHFFFAOYSA-N
XLogP5.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721380) is 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3c(F)cc(C)cc3Cl)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UGQOBSSEDISDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-14-10-17(24)16(18(25)11-14)13-26-19-6-4-5-7-22(19)33(29,30)27(23(26)28)15-8-9-20(31-2)21(12-15)32-3/h4-12H,13H2,1-3H3.
What are the key properties of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 490.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).