N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

C22H24FN3O4S2 — CID 53081054

About N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081054) has the molecular formula C22H24FN3O4S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53081054
• Molecular Formula: C22H24FN3O4S2
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.12
• IUPAC Name: N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCCCC1
• InChI: InChI=1S/C22H24FN3O4S2/c1-15-13-16(23)5-7-18(15)24-32(29,30)17-6-8-19-20(14-17)31-22(28)26(19)12-9-21(27)25-10-3-2-4-11-25/h5-8,13-14,24H,2-4,9-12H2,1H3
• InChIKey: GRRCBDULWMEIEG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 53081054) is N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCCCC1.

What is the InChIKey of N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is GRRCBDULWMEIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S2/c1-15-13-16(23)5-7-18(15)24-32(29,30)17-6-8-19-20(14-17)31-22(28)26(19)12-9-21(27)25-10-3-2-4-11-25/h5-8,13-14,24H,2-4,9-12H2,1H3.

What are the key properties of N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 477.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).