3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

C22H26ClN3O3S2 — CID 100751979

About 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100751979) has the molecular formula C22H26ClN3O3S2 and a molecular weight of 480.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100751979
• Molecular Formula: C22H26ClN3O3S2
• Molecular Weight: 480.06 g/mol
• Exact Mass: 479.11
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C22H26ClN3O3S2/c23-18-7-5-17(6-8-18)16-26-20-10-9-19(15-21(20)30-22(26)27)31(28,29)24-11-4-14-25-12-2-1-3-13-25/h5-10,15,24H,1-4,11-14,16H2
• InChIKey: ZNNJHTNWRLLLNH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.06
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 100751979) is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is ZNNJHTNWRLLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2/c23-18-7-5-17(6-8-18)16-26-20-10-9-19(15-21(20)30-22(26)27)31(28,29)24-11-4-14-25-12-2-1-3-13-25/h5-10,15,24H,1-4,11-14,16H2.

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 480.06 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).