4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C26H36N4O3S2 — CID 43964166

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

4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964166) has the molecular formula C26H36N4O3S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964166
• Molecular Formula: C26H36N4O3S2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1
• InChI: InChI=1S/C26H36N4O3S2/c1-7-8-17-29(6)35(32,33)22-13-11-21(12-14-22)25(31)30(18-9-16-28(4)5)26-27-24-20(3)19(2)10-15-23(24)34-26/h10-15H,7-9,16-18H2,1-6H3
• InChIKey: AXSSRWUFWCAKKJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43964166) is 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.

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

The InChIKey is AXSSRWUFWCAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2/c1-7-8-17-29(6)35(32,33)22-13-11-21(12-14-22)25(31)30(18-9-16-28(4)5)26-27-24-20(3)19(2)10-15-23(24)34-26/h10-15H,7-9,16-18H2,1-6H3.

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

4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 516.73 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).