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

C28H31ClN4O3S2 — CID 43963078

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43963078) has the molecular formula C28H31ClN4O3S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 43963078
• Molecular Formula: C28H31ClN4O3S2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.15
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C28H31ClN4O3S2/c1-5-32(19-21-9-7-6-8-10-21)38(35,36)24-13-11-22(12-14-24)27(34)33(16-15-31(3)4)28-30-26-20(2)17-23(29)18-25(26)37-28/h6-14,17-18H,5,15-16,19H2,1-4H3
• InChIKey: VGNFWAMCILCWHT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43963078) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.

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

The InChIKey is VGNFWAMCILCWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S2/c1-5-32(19-21-9-7-6-8-10-21)38(35,36)24-13-11-22(12-14-24)27(34)33(16-15-31(3)4)28-30-26-20(2)17-23(29)18-25(26)37-28/h6-14,17-18H,5,15-16,19H2,1-4H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 571.17 g/mol, XLogP of 5.68, 10 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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43963078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).