N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C18H20N2O3S — CID 28591877

IUPACN-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCCCNC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H20N2O3S/c1-2-3-12-19-18(21)13-20-16-10-6-4-8-14(16)15-9-5-7-11-17(15)24(20,22)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)
InChIKeyGYCAHZRNCQMPIE-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.78
Rot. Bonds5

About N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 28591877) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID28591877
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCCCNC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C18H20N2O3S/c1-2-3-12-19-18(21)13-20-16-10-6-4-8-14(16)15-9-5-7-11-17(15)24(20,22)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)
InChIKeyGYCAHZRNCQMPIE-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-(methylamino)propyl]acetamide
CID 119431562
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 99950553
N-cyclopropyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591725
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 28591663
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30396258
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
N-cycloheptyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591837

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 28591877) is N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is CCCCNC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is GYCAHZRNCQMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-3-12-19-18(21)13-20-16-10-6-4-8-14(16)15-9-5-7-11-17(15)24(20,22)23/h4-11H,2-3,12-13H2,1H3,(H,19,21).
What are the key properties of N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 28591877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).