2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide

C24H23FN2O4S — CID 28636819

IUPAC2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide
SMILESCOc1cccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H23FN2O4S/c1-31-19-8-4-6-17(14-19)7-5-13-26-24(28)16-27-22-12-11-18(25)15-21(22)20-9-2-3-10-23(20)32(27,29)30/h2-4,6,8-12,14-15H,5,7,13,16H2,1H3,(H,26,28)
InChIKeyBJTSBRSAUKKWSG-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.76
Rot. Bonds7

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

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide (PubChem CID 28636819) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide
PubChem CID28636819
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide
SMILESCOc1cccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H23FN2O4S/c1-31-19-8-4-6-17(14-19)7-5-13-26-24(28)16-27-22-12-11-18(25)15-21(22)20-9-2-3-10-23(20)32(27,29)30/h2-4,6,8-12,14-15H,5,7,13,16H2,1H3,(H,26,28)
InChIKeyBJTSBRSAUKKWSG-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30396258
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 99950553
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43907543
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133239611
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 46778083
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
3-(2-fluorophenyl)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 95172563
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 95172596
N'-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108946382

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide (CID 28636819) is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide is COc1cccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide?
The InChIKey is BJTSBRSAUKKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-31-19-8-4-6-17(14-19)7-5-13-26-24(28)16-27-22-12-11-18(25)15-21(22)20-9-2-3-10-23(20)32(27,29)30/h2-4,6,8-12,14-15H,5,7,13,16H2,1H3,(H,26,28).
What are the key properties of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide?
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 28636819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).