N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C26H27FN2O5S — CID 43908841

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OCC
InChIInChI=1S/C26H27FN2O5S/c1-4-33-23-13-10-18(14-24(23)34-5-2)17(3)28-26(30)16-29-22-12-11-19(27)15-21(22)20-8-6-7-9-25(20)35(29,31)32/h6-15,17H,4-5,16H2,1-3H3,(H,28,30)
InChIKeyZUICOIYITGDIEA-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.68
Rot. Bonds8

About N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 43908841) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID43908841
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OCC
InChIInChI=1S/C26H27FN2O5S/c1-4-33-23-13-10-18(14-24(23)34-5-2)17(3)28-26(30)16-29-22-12-11-19(27)15-21(22)20-8-6-7-9-25(20)35(29,31)32/h6-15,17H,4-5,16H2,1-3H3,(H,28,30)
InChIKeyZUICOIYITGDIEA-UHFFFAOYSA-N
XLogP4.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43907543
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 9437325
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-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 46414977
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
2-(2-ethoxyphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 7930315
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9418997

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 43908841) is N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is CCOc1ccc(C(C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is ZUICOIYITGDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-4-33-23-13-10-18(14-24(23)34-5-2)17(3)28-26(30)16-29-22-12-11-19(27)15-21(22)20-8-6-7-9-25(20)35(29,31)32/h6-15,17H,4-5,16H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 498.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 43908841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).