N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C25H26N2O3S — CID 28591979

IUPACN-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCCCc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-4-7-19-11-13-20(14-12-19)26-25(28)17-27-23-15-10-18(2)16-22(23)21-8-5-6-9-24(21)31(27,29)30/h5-6,8-16H,3-4,7,17H2,1-2H3,(H,26,28)
InChIKeyRUJFRKFOAHUCBO-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.15
Rot. Bonds6

About N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 28591979) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID28591979
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCCCCc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-4-7-19-11-13-20(14-12-19)26-25(28)17-27-23-15-10-18(2)16-22(23)21-8-5-6-9-24(21)31(27,29)30/h5-6,8-16H,3-4,7,17H2,1-2H3,(H,26,28)
InChIKeyRUJFRKFOAHUCBO-UHFFFAOYSA-N
XLogP5.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882923
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
N-butyl-2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzamide
CID 17200748
2-(1,3-dioxoisoindol-2-yl)-N-(4-pentylphenyl)acetamide
CID 26776950
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591749
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882946
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882964

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 28591979) is N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is CCCCc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is RUJFRKFOAHUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-4-7-19-11-13-20(14-12-19)26-25(28)17-27-23-15-10-18(2)16-22(23)21-8-5-6-9-24(21)31(27,29)30/h5-6,8-16H,3-4,7,17H2,1-2H3,(H,26,28).
What are the key properties of N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 434.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 28591979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).