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

C29H34N4O3S2 — CID 43963438

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

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963438) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963438
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C29H34N4O3S2/c1-5-32(21-23-10-7-6-8-11-23)38(35,36)25-15-13-24(14-16-25)28(34)33(19-9-18-31(3)4)29-30-26-17-12-22(2)20-27(26)37-29/h6-8,10-17,20H,5,9,18-19,21H2,1-4H3
• InChIKey: OPVODQRGZHFDLB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.41
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-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43963438) is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is OPVODQRGZHFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-5-32(21-23-10-7-6-8-11-23)38(35,36)25-15-13-24(14-16-25)28(34)33(19-9-18-31(3)4)29-30-26-17-12-22(2)20-27(26)37-29/h6-8,10-17,20H,5,9,18-19,21H2,1-4H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 550.75 g/mol, XLogP of 5.41, 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-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).