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

C22H19BrN2O3S — CID 17200931

IUPAC2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O3S/c1-15(16-7-3-2-4-8-16)24-22(26)14-25-20-12-11-17(23)13-19(20)18-9-5-6-10-21(18)29(25,27)28/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyXFRDQZLXPJZFLW-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.50
Rot. Bonds4

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

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide (PubChem CID 17200931) 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-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
PubChem CID17200931
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O3S/c1-15(16-7-3-2-4-8-16)24-22(26)14-25-20-12-11-17(23)13-19(20)18-9-5-6-10-21(18)29(25,27)28/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyXFRDQZLXPJZFLW-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133238893
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-(2,6-dimethylphenyl)acetamide
CID 17200947
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43908841
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133239611
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide (CID 17200931) is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide is CC(NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is XFRDQZLXPJZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-15(16-7-3-2-4-8-16)24-22(26)14-25-20-12-11-17(23)13-19(20)18-9-5-6-10-21(18)29(25,27)28/h2-13,15H,14H2,1H3,(H,24,26).
What are the key properties of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide?
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 471.38 g/mol, XLogP of 4.50, 4 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-(1-phenylethyl)acetamide is sourced from PubChem (CID 17200931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).