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

C21H21F2N3O4S2 — CID 53080996

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

N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080996) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53080996
• Molecular Formula: C21H21F2N3O4S2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.09
• IUPAC Name: N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: O=C(CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc21)N1CCCCC1
• InChI: InChI=1S/C21H21F2N3O4S2/c22-14-4-6-17(16(23)12-14)24-32(29,30)15-5-7-18-19(13-15)31-21(28)26(18)11-8-20(27)25-9-2-1-3-10-25/h4-7,12-13,24H,1-3,8-11H2
• InChIKey: CDANSCMOILGXHY-UHFFFAOYSA-N
• XLogP: 3.54
• 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	481.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 53080996) is N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is O=C(CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc21)N1CCCCC1.

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

The InChIKey is CDANSCMOILGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c22-14-4-6-17(16(23)12-14)24-32(29,30)15-5-7-18-19(13-15)31-21(28)26(18)11-8-20(27)25-9-2-1-3-10-25/h4-7,12-13,24H,1-3,8-11H2.

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

N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 481.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).