2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C24H23ClN2O3S — CID 28592038

About 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 28592038) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• PubChem CID: 28592038
• Molecular Formula: C24H23ClN2O3S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• SMILES: Cc1cccc(C(C)C)c1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H23ClN2O3S/c1-15(2)18-9-6-7-16(3)24(18)26-23(28)14-27-21-12-11-17(25)13-20(21)19-8-4-5-10-22(19)31(27,29)30/h4-13,15H,14H2,1-3H3,(H,26,28)
• InChIKey: QQWSZGROLNEKMA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 28592038) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O.

What is the InChIKey of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The InChIKey is QQWSZGROLNEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-15(2)18-9-6-7-16(3)24(18)26-23(28)14-27-21-12-11-17(25)13-20(21)19-8-4-5-10-22(19)31(27,29)30/h4-13,15H,14H2,1-3H3,(H,26,28).

What are the key properties of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 454.98 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 28592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).