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

C29H32N2O5S — CID 28592839

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

1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592839) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592839
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S1(=O)=O
• InChI: InChI=1S/C29H32N2O5S/c1-6-21-14-11-15-22(7-2)27(21)30-29(32)28-19(3)23-16-25(35-4)26(36-5)17-24(23)31(37(28,33)34)18-20-12-9-8-10-13-20/h8-17H,6-7,18H2,1-5H3,(H,30,32)
• InChIKey: ZTJCTPKQYSASMX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 28592839) is 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

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

The canonical SMILES for 1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is CCc1cccc(CC)c1NC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S1(=O)=O.

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

The InChIKey is ZTJCTPKQYSASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-6-21-14-11-15-22(7-2)27(21)30-29(32)28-19(3)23-16-25(35-4)26(36-5)17-24(23)31(37(28,33)34)18-20-12-9-8-10-13-20/h8-17H,6-7,18H2,1-5H3,(H,30,32).

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

1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 5.55, 8 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-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).