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

C26H36Cl2N4O3S2 — CID 44923262

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923262) has the molecular formula C26H36Cl2N4O3S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 44923262
• Molecular Formula: C26H36Cl2N4O3S2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 586.16
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Cl)cc3s2)cc1.Cl
• InChI: InChI=1S/C26H35ClN4O3S2.ClH/c1-18(2)16-30(17-19(3)4)36(33,34)22-10-7-20(8-11-22)25(32)31(14-13-29(5)6)26-28-23-12-9-21(27)15-24(23)35-26;/h7-12,15,18-19H,13-14,16-17H2,1-6H3;1H
• InChIKey: GBMOJVJWMSHAMK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923262) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

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

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

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

The InChIKey is GBMOJVJWMSHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3S2.ClH/c1-18(2)16-30(17-19(3)4)36(33,34)22-10-7-20(8-11-22)25(32)31(14-13-29(5)6)26-28-23-12-9-21(27)15-24(23)35-26;/h7-12,15,18-19H,13-14,16-17H2,1-6H3;1H.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 587.64 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).