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

C23H25N3O3S2 — CID 18560934

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 18560934) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 18560934
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1
• InChI: InChI=1S/C23H25N3O3S2/c1-5-13-26(14-6-2)31(28,29)19-10-7-17(8-11-19)22(27)25-23-24-20-12-9-18(16(3)4)15-21(20)30-23/h5-12,15-16H,1-2,13-14H2,3-4H3,(H,24,25,27)
• InChIKey: MZZQHUYOMYHNFQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 18560934) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1.

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

The InChIKey is MZZQHUYOMYHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-5-13-26(14-6-2)31(28,29)19-10-7-17(8-11-19)22(27)25-23-24-20-12-9-18(16(3)4)15-21(20)30-23/h5-12,15-16H,1-2,13-14H2,3-4H3,(H,24,25,27).

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 455.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 18560934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).