2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide

C22H17ClFN3O4S — CID 46354111

IUPAC2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1
InChIInChI=1S/C22H17ClFN3O4S/c1-31-16-6-4-5-15(12-16)25-21(28)13-27-26-22(17-7-2-3-8-19(17)24)18-11-14(23)9-10-20(18)32(27,29)30/h2-12H,13H2,1H3,(H,25,28)
InChIKeyKJZMLRSMMGPEGQ-UHFFFAOYSA-N
MW473.91 g/mol
LogP3.88
Rot. Bonds5

About 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide

2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 46354111) has the molecular formula C22H17ClFN3O4S and a molecular weight of 473.91 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID46354111
Molecular FormulaC22H17ClFN3O4S
Molecular Weight473.91 g/mol
Exact Mass473.06
IUPAC Name2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1
InChIInChI=1S/C22H17ClFN3O4S/c1-31-16-6-4-5-15(12-16)25-21(28)13-27-26-22(17-7-2-3-8-19(17)24)18-11-14(23)9-10-20(18)32(27,29)30/h2-12H,13H2,1H3,(H,25,28)
InChIKeyKJZMLRSMMGPEGQ-UHFFFAOYSA-N
XLogP3.88
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 46354121
2-(6-chloro-1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46354063
N-(3,4-difluorophenyl)-2-(1,1-dioxo-4-phenyl-1λ6,2,3-benzothiadiazin-2-yl)acetamide
CID 46354043
2-(4-chloro-2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 56920149
2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 9025809
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-ethyl-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9025808
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-(3-methoxyphenyl)acetamide
CID 17200869
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
6-N-(3,4-difluorophenyl)-2-N-(3-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100953
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide (CID 46354111) is 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1.
What is the InChIKey of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is KJZMLRSMMGPEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4S/c1-31-16-6-4-5-15(12-16)25-21(28)13-27-26-22(17-7-2-3-8-19(17)24)18-11-14(23)9-10-20(18)32(27,29)30/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide?
2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 473.91 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46354111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).