N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

C26H35ClN4O6S2 — CID 24892204

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 24892204) has the molecular formula C26H35ClN4O6S2 and a molecular weight of 599.18 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
• PubChem CID: 24892204
• Molecular Formula: C26H35ClN4O6S2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
• SMILES: COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2cc1OC.Cl
• InChI: InChI=1S/C26H34N4O6S2.ClH/c1-28(2)12-13-30(26-27-21-15-22(34-4)23(35-5)16-24(21)37-26)25(31)18-8-10-20(11-9-18)38(32,33)29(3)17-19-7-6-14-36-19;/h8-11,15-16,19H,6-7,12-14,17H2,1-5H3;1H
• InChIKey: GJWSSOYLZNTRNP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 101.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (CID 24892204) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2cc1OC.Cl.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?

The InChIKey is GJWSSOYLZNTRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S2.ClH/c1-28(2)12-13-30(26-27-21-15-22(34-4)23(35-5)16-24(21)37-26)25(31)18-8-10-20(11-9-18)38(32,33)29(3)17-19-7-6-14-36-19;/h8-11,15-16,19H,6-7,12-14,17H2,1-5H3;1H.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 599.18 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 24892204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).