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

C30H36N4O4S2 — CID 43959354

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

4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959354) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959354
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C30H36N4O4S2/c1-5-33(6-2)19-20-34(30-31-27-18-15-25(38-7-3)21-28(27)39-30)29(35)24-13-16-26(17-14-24)40(36,37)32(4)22-23-11-9-8-10-12-23/h8-18,21H,5-7,19-20,22H2,1-4H3
• InChIKey: IMCBRVYGMSFKBG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959354) is 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1.

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

The InChIKey is IMCBRVYGMSFKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-5-33(6-2)19-20-34(30-31-27-18-15-25(38-7-3)21-28(27)39-30)29(35)24-13-16-26(17-14-24)40(36,37)32(4)22-23-11-9-8-10-12-23/h8-18,21H,5-7,19-20,22H2,1-4H3.

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

4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 580.78 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).