N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H37ClN4O3S2 — CID 44926965

About N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926965) has the molecular formula C26H37ClN4O3S2 and a molecular weight of 553.19 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926965
• Molecular Formula: C26H37ClN4O3S2
• Molecular Weight: 553.19 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1nc2cc(C)cc(C)c2s1.Cl
• InChI: InChI=1S/C26H36N4O3S2.ClH/c1-7-28(8-2)15-16-30(26-27-23-18-19(5)17-20(6)24(23)34-26)25(31)21-11-13-22(14-12-21)35(32,33)29(9-3)10-4;/h11-14,17-18H,7-10,15-16H2,1-6H3;1H
• InChIKey: QOFRPDMVFIODRV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.19
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926965) is N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1nc2cc(C)cc(C)c2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is QOFRPDMVFIODRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2.ClH/c1-7-28(8-2)15-16-30(26-27-23-18-19(5)17-20(6)24(23)34-26)25(31)21-11-13-22(14-12-21)35(32,33)29(9-3)10-4;/h11-14,17-18H,7-10,15-16H2,1-6H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 553.19 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).