N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride

C30H37ClN4O4S2 — CID 44925293

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

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 44925293) has the molecular formula C30H37ClN4O4S2 and a molecular weight of 617.24 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
• PubChem CID: 44925293
• Molecular Formula: C30H37ClN4O4S2
• Molecular Weight: 617.24 g/mol
• Exact Mass: 616.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)sc2c1.Cl
• InChI: InChI=1S/C30H36N4O4S2.ClH/c1-5-32(6-2)20-21-33(30-31-27-19-16-25(38-8-4)22-28(27)39-30)29(35)23-14-17-26(18-15-23)40(36,37)34(7-3)24-12-10-9-11-13-24;/h9-19,22H,5-8,20-21H2,1-4H3;1H
• InChIKey: PAUSSCLXHRTNQL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.24
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (CID 44925293) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)sc2c1.Cl.

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

The InChIKey is PAUSSCLXHRTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2.ClH/c1-5-32(6-2)20-21-33(30-31-27-19-16-25(38-8-4)22-28(27)39-30)29(35)23-14-17-26(18-15-23)40(36,37)34(7-3)24-12-10-9-11-13-24;/h9-19,22H,5-8,20-21H2,1-4H3;1H.

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

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 617.24 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 44925293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).