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

C26H25ClN2O5S — CID 28592833

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

1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592833) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592833
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)Nc1cccc(Cl)c1C)=C2C
• InChI: InChI=1S/C26H25ClN2O5S/c1-16-19-13-23(33-3)24(34-4)14-22(19)29(15-18-9-6-5-7-10-18)35(31,32)25(16)26(30)28-21-12-8-11-20(27)17(21)2/h5-14H,15H2,1-4H3,(H,28,30)
• InChIKey: KTUPRPDTRRRYDH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 28592833) is 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

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

The canonical SMILES for 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)Nc1cccc(Cl)c1C)=C2C.

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

The InChIKey is KTUPRPDTRRRYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-16-19-13-23(33-3)24(34-4)14-22(19)29(15-18-9-6-5-7-10-18)35(31,32)25(16)26(30)28-21-12-8-11-20(27)17(21)2/h5-14H,15H2,1-4H3,(H,28,30).

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

1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).