1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C22H22BrN3O3S2 — CID 16862179

About 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16862179) has the molecular formula C22H22BrN3O3S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
• PubChem CID: 16862179
• Molecular Formula: C22H22BrN3O3S2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.03
• IUPAC Name: 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(Br)ccc21
• InChI: InChI=1S/C22H22BrN3O3S2/c1-2-12-26-19-11-10-17(23)14-20(19)30-22(26)24-21(27)16-7-6-13-25(15-16)31(28,29)18-8-4-3-5-9-18/h2-5,8-11,14,16H,1,6-7,12-13,15H2/b24-22-
• InChIKey: ILQZMPULWPEECL-GYHWCHFESA-N
• XLogP: 4.18
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16862179) is 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(Br)ccc21.

What is the InChIKey of 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The InChIKey is ILQZMPULWPEECL-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22BrN3O3S2/c1-2-12-26-19-11-10-17(23)14-20(19)30-22(26)24-21(27)16-7-6-13-25(15-16)31(28,29)18-8-4-3-5-9-18/h2-5,8-11,14,16H,1,6-7,12-13,15H2/b24-22-.

What are the key properties of 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 520.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16862179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).