2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide

C22H19BrN2O3S — CID 17200947

IUPAC2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19BrN2O3S/c1-14-6-5-7-15(2)22(14)24-21(26)13-25-19-11-10-16(23)12-18(19)17-8-3-4-9-20(17)29(25,27)28/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyUYFDBJXQIMLARY-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.88
Rot. Bonds3

About 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 17200947) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide
PubChem CID17200947
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H19BrN2O3S/c1-14-6-5-7-15(2)22(14)24-21(26)13-25-19-11-10-16(23)12-18(19)17-8-3-4-9-20(17)29(25,27)28/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyUYFDBJXQIMLARY-UHFFFAOYSA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide
CID 17200917
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
CID 17200931
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882964
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 2701009

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide (CID 17200947) is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is UYFDBJXQIMLARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-14-6-5-7-15(2)22(14)24-21(26)13-25-19-11-10-16(23)12-18(19)17-8-3-4-9-20(17)29(25,27)28/h3-12H,13H2,1-2H3,(H,24,26).
What are the key properties of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide?
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 471.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 17200947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).