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

C23H19ClFN3O4S — CID 46354121

IUPAC2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19ClFN3O4S/c1-2-32-17-10-8-16(9-11-17)26-22(29)14-28-27-23(18-5-3-4-6-20(18)25)19-13-15(24)7-12-21(19)33(28,30)31/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyCIELJRCBBLVJKP-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.27
Rot. Bonds6

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

2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 46354121) has the molecular formula C23H19ClFN3O4S and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID46354121
Molecular FormulaC23H19ClFN3O4S
Molecular Weight487.94 g/mol
Exact Mass487.08
IUPAC Name2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1
InChIInChI=1S/C23H19ClFN3O4S/c1-2-32-17-10-8-16(9-11-17)26-22(29)14-28-27-23(18-5-3-4-6-20(18)25)19-13-15(24)7-12-21(19)33(28,30)31/h3-13H,2,14H2,1H3,(H,26,29)
InChIKeyCIELJRCBBLVJKP-UHFFFAOYSA-N
XLogP4.27
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.27
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-(3-methoxyphenyl)acetamide
CID 46354111
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
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 988923
N'-(4-ethoxyphenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948303
3-(3-chloroanilino)-N-(4-ethoxyphenyl)propanamide
CID 109038041
1-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)urea
CID 108874314

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-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide (CID 46354121) is 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is CIELJRCBBLVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4S/c1-2-32-17-10-8-16(9-11-17)26-22(29)14-28-27-23(18-5-3-4-6-20(18)25)19-13-15(24)7-12-21(19)33(28,30)31/h3-13H,2,14H2,1H3,(H,26,29).
What are the key properties of 2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide?
2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 487.94 g/mol, XLogP of 4.27, 6 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 46354121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).