4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C23H29ClN4O5S2 — CID 44924022

About 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44924022) has the molecular formula C23H29ClN4O5S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 44924022
• Molecular Formula: C23H29ClN4O5S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.13
• IUPAC Name: 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
• InChI: InChI=1S/C23H28N4O5S2.ClH/c1-5-26(6-2)34(29,30)17-9-7-16(8-10-17)22(28)27(12-11-25(3)4)23-24-18-13-19-20(32-15-31-19)14-21(18)33-23;/h7-10,13-14H,5-6,11-12,15H2,1-4H3;1H
• InChIKey: GRQMWZGWUUQWJC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The IUPAC name of 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44924022) is 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The canonical SMILES for 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl.

What is the InChIKey of 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The InChIKey is GRQMWZGWUUQWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S2.ClH/c1-5-26(6-2)34(29,30)17-9-7-16(8-10-17)22(28)27(12-11-25(3)4)23-24-18-13-19-20(32-15-31-19)14-21(18)33-23;/h7-10,13-14H,5-6,11-12,15H2,1-4H3;1H.

What are the key properties of 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 541.10 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).