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

C22H29ClN4O4S2 — CID 16808844

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

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 16808844) has the molecular formula C22H29ClN4O4S2 and a molecular weight of 513.09 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 16808844
• Molecular Formula: C22H29ClN4O4S2
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1.Cl
• InChI: InChI=1S/C22H28N4O4S2.ClH/c1-24(2)13-6-14-26(22-23-19-15-17(30-5)9-12-20(19)31-22)21(27)16-7-10-18(11-8-16)32(28,29)25(3)4;/h7-12,15H,6,13-14H2,1-5H3;1H
• InChIKey: LDVDMBLZPXXUGX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	3.58
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-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 16808844) is N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1.Cl.

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

The InChIKey is LDVDMBLZPXXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2.ClH/c1-24(2)13-6-14-26(22-23-19-15-17(30-5)9-12-20(19)31-22)21(27)16-7-10-18(11-8-16)32(28,29)25(3)4;/h7-12,15H,6,13-14H2,1-5H3;1H.

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

N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 513.09 g/mol, XLogP of 3.58, 9 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-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 16808844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).