4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H39ClN4O5S2 — CID 44926598

About 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926598) has the molecular formula C27H39ClN4O5S2 and a molecular weight of 599.22 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926598
• Molecular Formula: C27H39ClN4O5S2
• Molecular Weight: 599.22 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3cc(OC)c(OC)cc3s2)cc1.Cl
• InChI: InChI=1S/C27H38N4O5S2.ClH/c1-7-10-15-29(4)38(33,34)21-13-11-20(12-14-21)26(32)31(17-16-30(8-2)9-3)27-28-22-18-23(35-5)24(36-6)19-25(22)37-27;/h11-14,18-19H,7-10,15-17H2,1-6H3;1H
• InChIKey: YKRSHVMXGWUJKK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.22
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926598) is 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3cc(OC)c(OC)cc3s2)cc1.Cl.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is YKRSHVMXGWUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S2.ClH/c1-7-10-15-29(4)38(33,34)21-13-11-20(12-14-21)26(32)31(17-16-30(8-2)9-3)27-28-22-18-23(35-5)24(36-6)19-25(22)37-27;/h11-14,18-19H,7-10,15-17H2,1-6H3;1H.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 599.22 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).