4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C26H33ClN4O5S2 — CID 44924828

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44924828) has the molecular formula C26H33ClN4O5S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44924828
• Molecular Formula: C26H33ClN4O5S2
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.16
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl
• InChI: InChI=1S/C26H32N4O5S2.ClH/c1-7-15-29(16-8-2)37(32,33)20-11-9-19(10-12-20)25(31)30(18-17-28(3)4)26-27-23-21(34-5)13-14-22(35-6)24(23)36-26;/h7-14H,1-2,15-18H2,3-6H3;1H
• InChIKey: KVPSMJQXLJGNNQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44924828) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The InChIKey is KVPSMJQXLJGNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2.ClH/c1-7-15-29(16-8-2)37(32,33)20-11-9-19(10-12-20)25(31)30(18-17-28(3)4)26-27-23-21(34-5)13-14-22(35-6)24(23)36-26;/h7-14H,1-2,15-18H2,3-6H3;1H.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 581.16 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44924828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).