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

C27H39ClN4O4S2 — CID 44922967

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

4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44922967) has the molecular formula C27H39ClN4O4S2 and a molecular weight of 583.22 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44922967
• Molecular Formula: C27H39ClN4O4S2
• Molecular Weight: 583.22 g/mol
• Exact Mass: 582.21
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1.Cl
• InChI: InChI=1S/C27H38N4O4S2.ClH/c1-19(2)17-30(18-20(3)4)37(33,34)23-11-8-21(9-12-23)26(32)31(15-14-29(5)6)27-28-24-13-10-22(35-7)16-25(24)36-27;/h8-13,16,19-20H,14-15,17-18H2,1-7H3;1H
• InChIKey: WXCINCHBIJANIJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.22
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44922967) is 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1.Cl.

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

The InChIKey is WXCINCHBIJANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S2.ClH/c1-19(2)17-30(18-20(3)4)37(33,34)23-11-8-21(9-12-23)26(32)31(15-14-29(5)6)27-28-24-13-10-22(35-7)16-25(24)36-27;/h8-13,16,19-20H,14-15,17-18H2,1-7H3;1H.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 583.22 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44922967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).