N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride

C23H31ClN4O5S2 — CID 44930776

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (PubChem CID 44930776) has the molecular formula C23H31ClN4O5S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
• PubChem CID: 44930776
• Molecular Formula: C23H31ClN4O5S2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2cc1OC.Cl
• InChI: InChI=1S/C23H30N4O5S2.ClH/c1-25(2)12-7-13-27(22(28)16-8-10-17(11-9-16)34(29,30)26(3)4)23-24-18-14-19(31-5)20(32-6)15-21(18)33-23;/h8-11,14-15H,7,12-13H2,1-6H3;1H
• InChIKey: ZHGLTGAWXKWGEZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (CID 44930776) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2cc1OC.Cl.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?

The InChIKey is ZHGLTGAWXKWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S2.ClH/c1-25(2)12-7-13-27(22(28)16-8-10-17(11-9-16)34(29,30)26(3)4)23-24-18-14-19(31-5)20(32-6)15-21(18)33-23;/h8-11,14-15H,7,12-13H2,1-6H3;1H.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride has a molecular weight of 543.11 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is sourced from PubChem (CID 44930776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).