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

C26H26ClN3O3S2 — CID 100752016

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752016) has the molecular formula C26H26ClN3O3S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752016
• Molecular Formula: C26H26ClN3O3S2
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.11
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClN3O3S2/c27-21-8-4-20(5-9-21)18-30-24-13-12-23(16-25(24)34-26(30)31)35(32,33)28-17-19-6-10-22(11-7-19)29-14-2-1-3-15-29/h4-13,16,28H,1-3,14-15,17-18H2
• InChIKey: GCSJWSUCQGCPPK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide (CID 100752016) is 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is GCSJWSUCQGCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S2/c27-21-8-4-20(5-9-21)18-30-24-13-12-23(16-25(24)34-26(30)31)35(32,33)28-17-19-6-10-22(11-7-19)29-14-2-1-3-15-29/h4-13,16,28H,1-3,14-15,17-18H2.

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 528.10 g/mol, XLogP of 5.23, 7 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-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).