N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride

C26H37ClN4O3S2 — CID 44924599

About N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride (PubChem CID 44924599) has the molecular formula C26H37ClN4O3S2 and a molecular weight of 553.19 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride
• PubChem CID: 44924599
• Molecular Formula: C26H37ClN4O3S2
• Molecular Weight: 553.19 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
• InChI: InChI=1S/C26H36N4O3S2.ClH/c1-7-13-29(14-8-2)35(32,33)22-11-9-21(10-12-22)25(31)30(16-15-28(5)6)26-27-23-18-19(3)17-20(4)24(23)34-26;/h9-12,17-18H,7-8,13-16H2,1-6H3;1H
• InChIKey: QQYWEBBBRLOYHS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.19
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride (CID 44924599) is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride?

The InChIKey is QQYWEBBBRLOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2.ClH/c1-7-13-29(14-8-2)35(32,33)22-11-9-21(10-12-22)25(31)30(16-15-28(5)6)26-27-23-18-19(3)17-20(4)24(23)34-26;/h9-12,17-18H,7-8,13-16H2,1-6H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride has a molecular weight of 553.19 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride is sourced from PubChem (CID 44924599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).