6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C27H27ClN2O3S — CID 28592504

About 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592504) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
• PubChem CID: 28592504
• Molecular Formula: C27H27ClN2O3S
• Molecular Weight: 495.04 g/mol
• Exact Mass: 494.14
• IUPAC Name: 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
• SMILES: CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2c(C)cccc2C(C)C)S1(=O)=O
• InChI: InChI=1S/C27H27ClN2O3S/c1-5-30-23-15-14-20(28)16-22(23)24(19-11-7-6-8-12-19)26(34(30,32)33)27(31)29-25-18(4)10-9-13-21(25)17(2)3/h6-17H,5H2,1-4H3,(H,29,31)
• InChIKey: FRZXLXBDMCGOEP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.04
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592504) is 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

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

The canonical SMILES for 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2c(C)cccc2C(C)C)S1(=O)=O.

What is the InChIKey of 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?

The InChIKey is FRZXLXBDMCGOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-5-30-23-15-14-20(28)16-22(23)24(19-11-7-6-8-12-19)26(34(30,32)33)27(31)29-25-18(4)10-9-13-21(25)17(2)3/h6-17H,5H2,1-4H3,(H,29,31).

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

6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 495.04 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).