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

C29H41ClN4O3S2 — CID 44925739

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

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925739) has the molecular formula C29H41ClN4O3S2 and a molecular weight of 593.26 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925739
• Molecular Formula: C29H41ClN4O3S2
• Molecular Weight: 593.26 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl
• InChI: InChI=1S/C29H40N4O3S2.ClH/c1-5-22-13-18-26-27(21-22)37-29(30-26)33(20-19-32(6-2)7-3)28(34)23-14-16-25(17-15-23)38(35,36)31(4)24-11-9-8-10-12-24;/h13-18,21,24H,5-12,19-20H2,1-4H3;1H
• InChIKey: QLXGPELHNONRPB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.26
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925739) is 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl.

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

The InChIKey is QLXGPELHNONRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S2.ClH/c1-5-22-13-18-26-27(21-22)37-29(30-26)33(20-19-32(6-2)7-3)28(34)23-14-16-25(17-15-23)38(35,36)31(4)24-11-9-8-10-12-24;/h13-18,21,24H,5-12,19-20H2,1-4H3;1H.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 593.26 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).