4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C24H27ClN4O3S2 — CID 43958602

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958602) has the molecular formula C24H27ClN4O3S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 43958602
• Molecular Formula: C24H27ClN4O3S2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.12
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C24H27ClN4O3S2/c1-5-13-28(14-6-2)34(31,32)20-10-7-18(8-11-20)23(30)29(16-15-27(3)4)24-26-21-12-9-19(25)17-22(21)33-24/h5-12,17H,1-2,13-16H2,3-4H3
• InChIKey: WTXNXVWXKWBXSY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958602) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is WTXNXVWXKWBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S2/c1-5-13-28(14-6-2)34(31,32)20-10-7-18(8-11-20)23(30)29(16-15-27(3)4)24-26-21-12-9-19(25)17-22(21)33-24/h5-12,17H,1-2,13-16H2,3-4H3.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 519.09 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).