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

C18H19BrN2O3S — CID 17200917

IUPAC2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H19BrN2O3S/c1-18(2,3)20-17(22)11-21-15-9-8-12(19)10-14(15)13-6-4-5-7-16(13)25(21,23)24/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyDDHJSCQASNJBEA-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.54
Rot. Bonds2

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

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide (PubChem CID 17200917) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide
PubChem CID17200917
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H19BrN2O3S/c1-18(2,3)20-17(22)11-21-15-9-8-12(19)10-14(15)13-6-4-5-7-16(13)25(21,23)24/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyDDHJSCQASNJBEA-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(1-phenylethyl)acetamide
CID 17200931
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17200947
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925
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)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
N-(tert-butylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2092208
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide (CID 17200917) is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide is CC(C)(C)NC(=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-tert-butylacetamide?
The InChIKey is DDHJSCQASNJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-18(2,3)20-17(22)11-21-15-9-8-12(19)10-14(15)13-6-4-5-7-16(13)25(21,23)24/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide?
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-tert-butylacetamide has a molecular weight of 423.33 g/mol, XLogP of 3.54, 2 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-tert-butylacetamide is sourced from PubChem (CID 17200917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).