4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H39ClN4O4S2 — CID 44923709

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

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923709) has the molecular formula C27H39ClN4O4S2 and a molecular weight of 583.22 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44923709
• Molecular Formula: C27H39ClN4O4S2
• Molecular Weight: 583.22 g/mol
• Exact Mass: 582.21
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)cccc3s2)cc1.Cl
• InChI: InChI=1S/C27H38N4O4S2.ClH/c1-6-8-17-30(18-9-7-2)37(33,34)22-15-13-21(14-16-22)26(32)31(20-19-29(3)4)27-28-25-23(35-5)11-10-12-24(25)36-27;/h10-16H,6-9,17-20H2,1-5H3;1H
• InChIKey: PTSKRSJHZDBGAX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.22
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923709) is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(OC)cccc3s2)cc1.Cl.

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

The InChIKey is PTSKRSJHZDBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S2.ClH/c1-6-8-17-30(18-9-7-2)37(33,34)22-15-13-21(14-16-22)26(32)31(20-19-29(3)4)27-28-25-23(35-5)11-10-12-24(25)36-27;/h10-16H,6-9,17-20H2,1-5H3;1H.

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

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 583.22 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).