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

C22H17ClF2N2O5S — CID 72721280

IUPAC4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H17ClF2N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(23)9-13(24)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3
InChIKeyQGLYNZFFEWJHNU-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.97
Rot. Bonds5

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

4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721280) has the molecular formula C22H17ClF2N2O5S and a molecular weight of 494.90 g/mol. Its IUPAC name is 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721280
Molecular FormulaC22H17ClF2N2O5S
Molecular Weight494.90 g/mol
Exact Mass494.05
IUPAC Name4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H17ClF2N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(23)9-13(24)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3
InChIKeyQGLYNZFFEWJHNU-UHFFFAOYSA-N
XLogP4.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-(2-chloro-6-fluorobenzyl)-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 18592212
4-[(2-Chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 72721380
2-(3,4-Dimethoxyphenyl)-4-(2,6-difluoro-4-methoxybenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72721987
4-(2-Chloro-6-fluoro-4-methoxybenzyl)-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72722084
4-(2-chloro-4-fluorobenzyl)-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 18592214
4-benzyl-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 18592216
4-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 45501596
4-(4-Chloro-2-fluorobenzyl)-2-(3,4-dimethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72721081
2-(3,4-Dimethoxyphenyl)-4-(2-fluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72721178
4-[(2,4-Difluoro-6-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 72721381
2-(3,4-Dimethoxyphenyl)-4-(2,4,6-trifluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 72721795
4-(2-chloro-6-fluorobenzyl)-2-(4-ethoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033791

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721280) is 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QGLYNZFFEWJHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(23)9-13(24)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3.
What are the key properties of 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 494.90 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).