4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide

C24H26ClFN2O2S — CID 5077617

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5077617) has the molecular formula C24H26ClFN2O2S and a molecular weight of 461.00 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 5077617
• Molecular Formula: C24H26ClFN2O2S
• Molecular Weight: 461.00 g/mol
• Exact Mass: 460.14
• IUPAC Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: O=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
• InChI: InChI=1S/C24H26ClFN2O2S/c25-19-9-6-10-20(26)18(19)14-28-21-13-16(11-12-22(21)31-15-23(28)29)24(30)27-17-7-4-2-1-3-5-8-17/h6,9-13,17H,1-5,7-8,14-15H2,(H,27,30)
• InChIKey: ATDWZLDRZIJOGQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5077617) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.

What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is ATDWZLDRZIJOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2S/c25-19-9-6-10-20(26)18(19)14-28-21-13-16(11-12-22(21)31-15-23(28)29)24(30)27-17-7-4-2-1-3-5-8-17/h6,9-13,17H,1-5,7-8,14-15H2,(H,27,30).

What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide?

4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 461.00 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5077617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).