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

C22H18ClFN2O5S — CID 72721081

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H18ClFN2O5S/c1-30-19-10-9-16(12-20(19)31-2)26-22(27)25(13-14-7-8-15(23)11-17(14)24)18-5-3-4-6-21(18)32(26,28)29/h3-12H,13H2,1-2H3
InChIKeyAODGQPHTAIRNBU-UHFFFAOYSA-N
MW476.91 g/mol
LogP4.83
Rot. Bonds5

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

4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721081) has the molecular formula C22H18ClFN2O5S and a molecular weight of 476.91 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721081
Molecular FormulaC22H18ClFN2O5S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H18ClFN2O5S/c1-30-19-10-9-16(12-20(19)31-2)26-22(27)25(13-14-7-8-15(23)11-17(14)24)18-5-3-4-6-21(18)32(26,28)29/h3-12H,13H2,1-2H3
InChIKeyAODGQPHTAIRNBU-UHFFFAOYSA-N
XLogP4.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721081) is 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is AODGQPHTAIRNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O5S/c1-30-19-10-9-16(12-20(19)31-2)26-22(27)25(13-14-7-8-15(23)11-17(14)24)18-5-3-4-6-21(18)32(26,28)29/h3-12H,13H2,1-2H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 476.91 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).