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

C23H21BrN2O3S — CID 133238893

IUPAC2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H21BrN2O3S/c1-16(17-7-3-2-4-8-17)14-25-23(27)15-26-21-12-11-18(24)13-20(21)19-9-5-6-10-22(19)30(26,28)29/h2-13,16H,14-15H2,1H3,(H,25,27)
InChIKeyIFAOVWPTQBPUIQ-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.54
Rot. Bonds5

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

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide (PubChem CID 133238893) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
PubChem CID133238893
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C23H21BrN2O3S/c1-16(17-7-3-2-4-8-17)14-25-23(27)15-26-21-12-11-18(24)13-20(21)19-9-5-6-10-22(19)30(26,28)29/h2-13,16H,14-15H2,1H3,(H,25,27)
InChIKeyIFAOVWPTQBPUIQ-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-N-(1-phenylethyl)acetamide
CID 17200931
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
2-(8,10-dimethyl-5,5-dioxobenzo[c][2,1]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133231430
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide
CID 17200917
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 9456944
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide?
The IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide (CID 133238893) is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide.
What is the SMILES notation for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide?
The canonical SMILES for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide is CC(CNC(=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-(2-phenylpropyl)acetamide?
The InChIKey is IFAOVWPTQBPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-16(17-7-3-2-4-8-17)14-25-23(27)15-26-21-12-11-18(24)13-20(21)19-9-5-6-10-22(19)30(26,28)29/h2-13,16H,14-15H2,1H3,(H,25,27).
What are the key properties of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide?
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide has a molecular weight of 485.40 g/mol, XLogP of 4.54, 5 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-phenylpropyl)acetamide is sourced from PubChem (CID 133238893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).