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

C28H41ClN4O4S2 — CID 44929660

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

4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929660) has the molecular formula C28H41ClN4O4S2 and a molecular weight of 597.25 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44929660
• Molecular Formula: C28H41ClN4O4S2
• Molecular Weight: 597.25 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1.Cl
• InChI: InChI=1S/C28H40N4O4S2.ClH/c1-20(2)18-31(19-21(3)4)38(34,35)24-12-9-22(10-13-24)27(33)32(16-8-15-30(5)6)28-29-25-14-11-23(36-7)17-26(25)37-28;/h9-14,17,20-21H,8,15-16,18-19H2,1-7H3;1H
• InChIKey: NAELZULHQADXNU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.25
LogP ≤ 5	5.63
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-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929660) is 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2nc(N(CCCN(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-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is NAELZULHQADXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2.ClH/c1-20(2)18-31(19-21(3)4)38(34,35)24-12-9-22(10-13-24)27(33)32(16-8-15-30(5)6)28-29-25-14-11-23(36-7)17-26(25)37-28;/h9-14,17,20-21H,8,15-16,18-19H2,1-7H3;1H.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 597.25 g/mol, XLogP of 5.63, 13 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-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).