4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride

C30H36ClN4O3S2- — CID 53352978

About 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride (PubChem CID 53352978) has the molecular formula C30H36ClN4O3S2- and a molecular weight of 600.23 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride
• PubChem CID: 53352978
• Molecular Formula: C30H36ClN4O3S2-
• Molecular Weight: 600.23 g/mol
• Exact Mass: 599.19
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.[Cl-]
• InChI: InChI=1S/C30H36N4O3S2.ClH/c1-6-33(21-24-11-8-7-9-12-24)39(36,37)26-16-14-25(15-17-26)29(35)34(20-10-19-32(4)5)30-31-28-23(3)22(2)13-18-27(28)38-30;/h7-9,11-18H,6,10,19-21H2,1-5H3;1H/p-1
• InChIKey: FPJRQEULQATKMY-UHFFFAOYSA-M
• XLogP: 2.73
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.23
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride (CID 53352978) is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.[Cl-].

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride?

The InChIKey is FPJRQEULQATKMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36N4O3S2.ClH/c1-6-33(21-24-11-8-7-9-12-24)39(36,37)26-16-14-25(15-17-26)29(35)34(20-10-19-32(4)5)30-31-28-23(3)22(2)13-18-27(28)38-30;/h7-9,11-18H,6,10,19-21H2,1-5H3;1H/p-1.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride?

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride has a molecular weight of 600.23 g/mol, XLogP of 2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride is sourced from PubChem (CID 53352978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).