1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

C27H28N2O5S — CID 28592810

About 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592810) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592810
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)Nc1c(C)cccc1C)=C2C
• InChI: InChI=1S/C27H28N2O5S/c1-17-10-9-11-18(2)25(17)28-27(30)26-19(3)21-14-23(33-4)24(34-5)15-22(21)29(35(26,31)32)16-20-12-7-6-8-13-20/h6-15H,16H2,1-5H3,(H,28,30)
• InChIKey: MSCQRFKBAGSZKC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?

The IUPAC name of 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 28592810) is 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?

The canonical SMILES for 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)Nc1c(C)cccc1C)=C2C.

What is the InChIKey of 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?

The InChIKey is MSCQRFKBAGSZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17-10-9-11-18(2)25(17)28-27(30)26-19(3)21-14-23(33-4)24(34-5)15-22(21)29(35(26,31)32)16-20-12-7-6-8-13-20/h6-15H,16H2,1-5H3,(H,28,30).

What are the key properties of 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?

1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).