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

C29H32N2O5S — CID 28592851

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

1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592851) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592851
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)Nc1c(C)cccc1C(C)C)=C2C
• InChI: InChI=1S/C29H32N2O5S/c1-18(2)22-14-10-11-19(3)27(22)30-29(32)28-20(4)23-15-25(35-5)26(36-6)16-24(23)31(37(28,33)34)17-21-12-8-7-9-13-21/h7-16,18H,17H2,1-6H3,(H,30,32)
• InChIKey: CYAKBNXEBJEMDP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 28592851) is 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

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

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

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

The InChIKey is CYAKBNXEBJEMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-18(2)22-14-10-11-19(3)27(22)30-29(32)28-20(4)23-15-25(35-5)26(36-6)16-24(23)31(37(28,33)34)17-21-12-8-7-9-13-21/h7-16,18H,17H2,1-6H3,(H,30,32).

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

1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).