2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide

C25H26N2O3S — CID 94079547

IUPAC2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-17(2)20-13-14-23-22(15-20)21-11-7-8-12-24(21)31(29,30)27(23)16-25(28)26-18(3)19-9-5-4-6-10-19/h4-15,17-18H,16H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyGWFATHSOZVRGFZ-SFHVURJKSA-N
MW434.56 g/mol
LogP4.86
Rot. Bonds5

About 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide

2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 94079547) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID94079547
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESCC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-17(2)20-13-14-23-22(15-20)21-11-7-8-12-24(21)31(29,30)27(23)16-25(28)26-18(3)19-9-5-4-6-10-19/h4-15,17-18H,16H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyGWFATHSOZVRGFZ-SFHVURJKSA-N
XLogP4.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.86
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
N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822
N-cycloheptyl-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200810
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-(3-methoxyphenyl)acetamide
CID 17200869
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
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
CID 17200814
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-(2-phenylpropyl)acetamide
CID 133238893
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 94079547) is 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide is CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is GWFATHSOZVRGFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-17(2)20-13-14-23-22(15-20)21-11-7-8-12-24(21)31(29,30)27(23)16-25(28)26-18(3)19-9-5-4-6-10-19/h4-15,17-18H,16H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 94079547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).