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

C28H32N4O4S2 — CID 18563794

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

4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 18563794) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 18563794
• Molecular Formula: C28H32N4O4S2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12
• InChI: InChI=1S/C28H32N4O4S2/c1-5-36-24-12-9-13-25-26(24)29-28(37-25)32(19-18-30(2)3)27(33)22-14-16-23(17-15-22)38(34,35)31(4)20-21-10-7-6-8-11-21/h6-17H,5,18-20H2,1-4H3
• InChIKey: ZFRWZTFDCINRFN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.72
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-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 18563794) is 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12.

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

The InChIKey is ZFRWZTFDCINRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-5-36-24-12-9-13-25-26(24)29-28(37-25)32(19-18-30(2)3)27(33)22-14-16-23(17-15-22)38(34,35)31(4)20-21-10-7-6-8-11-21/h6-17H,5,18-20H2,1-4H3.

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

4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 552.72 g/mol, XLogP of 4.72, 11 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-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 18563794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).