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

C21H24FN3O3S — CID 99950553

IUPAC2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCN1CCCC1
InChIInChI=1S/C21H24FN3O3S/c22-16-8-9-19-18(14-16)17-6-1-2-7-20(17)29(27,28)25(19)15-21(26)23-10-5-13-24-11-3-4-12-24/h1-2,6-9,14H,3-5,10-13,15H2,(H,23,26)
InChIKeyNFWOLKUTSODRDS-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.60
Rot. Bonds6

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

2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 99950553) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID99950553
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCN1CCCC1
InChIInChI=1S/C21H24FN3O3S/c22-16-8-9-19-18(14-16)17-6-1-2-7-20(17)29(27,28)25(19)15-21(26)23-10-5-13-24-11-3-4-12-24/h1-2,6-9,14H,3-5,10-13,15H2,(H,23,26)
InChIKeyNFWOLKUTSODRDS-UHFFFAOYSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.60
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-(3-methoxyphenyl)propyl]acetamide
CID 28636819
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
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53200573
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43907543
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43908841

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 99950553) is 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCN1CCCC1.
What is the InChIKey of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is NFWOLKUTSODRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-16-8-9-19-18(14-16)17-6-1-2-7-20(17)29(27,28)25(19)15-21(26)23-10-5-13-24-11-3-4-12-24/h1-2,6-9,14H,3-5,10-13,15H2,(H,23,26).
What are the key properties of 2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 417.51 g/mol, XLogP of 2.60, 6 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-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 99950553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).