4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C26H36N4O3S2 — CID 43963434

About 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963434) has the molecular formula C26H36N4O3S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963434
• Molecular Formula: C26H36N4O3S2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C26H36N4O3S2/c1-6-8-17-29(7-2)35(32,33)22-13-11-21(12-14-22)25(31)30(18-9-16-28(4)5)26-27-23-15-10-20(3)19-24(23)34-26/h10-15,19H,6-9,16-18H2,1-5H3
• InChIKey: GQMVZEGWSLMVMO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43963434) is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

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

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 516.73 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).