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

C23H31ClN4O4S2 — CID 18564010

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

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 18564010) has the molecular formula C23H31ClN4O4S2 and a molecular weight of 527.11 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 18564010
• Molecular Formula: C23H31ClN4O4S2
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.Cl
• InChI: InChI=1S/C23H30N4O4S2.ClH/c1-6-31-19-9-7-10-20-21(19)24-23(32-20)27(16-8-15-25(2)3)22(28)17-11-13-18(14-12-17)33(29,30)26(4)5;/h7,9-14H,6,8,15-16H2,1-5H3;1H
• InChIKey: OYPYAEHXDWKJEK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 18564010) is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.Cl.

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

The InChIKey is OYPYAEHXDWKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2.ClH/c1-6-31-19-9-7-10-20-21(19)24-23(32-20)27(16-8-15-25(2)3)22(28)17-11-13-18(14-12-17)33(29,30)26(4)5;/h7,9-14H,6,8,15-16H2,1-5H3;1H.

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

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 527.11 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 18564010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).