2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide

C25H24FN3O5S — CID 92642774

IUPAC2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24FN3O5S/c1-34-14-6-13-27-25(31)19-8-2-4-9-21(19)28-24(30)16-29-22-12-11-17(26)15-20(22)18-7-3-5-10-23(18)35(29,32)33/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,27,31)(H,28,30)
InChIKeyPNRMTJZDRZGQOV-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.41
Rot. Bonds8

About 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide

2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 92642774) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
PubChem CID92642774
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Name2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H24FN3O5S/c1-34-14-6-13-27-25(31)19-8-2-4-9-21(19)28-24(30)16-29-22-12-11-17(26)15-20(22)18-7-3-5-10-23(18)35(29,32)33/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,27,31)(H,28,30)
InChIKeyPNRMTJZDRZGQOV-UHFFFAOYSA-N
XLogP3.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
CID 17200748
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30396258
2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17200786
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-(3-methylbutyl)acetamide
CID 50746360
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133239611
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
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-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide (CID 92642774) is 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide?
The InChIKey is PNRMTJZDRZGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-34-14-6-13-27-25(31)19-8-2-4-9-21(19)28-24(30)16-29-22-12-11-17(26)15-20(22)18-7-3-5-10-23(18)35(29,32)33/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide?
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 497.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 92642774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).