4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C19H21BrClN3O3S2 — CID 44946765

About 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946765) has the molecular formula C19H21BrClN3O3S2 and a molecular weight of 518.89 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44946765
• Molecular Formula: C19H21BrClN3O3S2
• Molecular Weight: 518.89 g/mol
• Exact Mass: 516.99
• IUPAC Name: 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
• InChI: InChI=1S/C19H20BrN3O3S2.ClH/c1-22(2)11-12-23(18(24)13-7-9-14(20)10-8-13)19-21-17-15(27-19)5-4-6-16(17)28(3,25)26;/h4-10H,11-12H2,1-3H3;1H
• InChIKey: ZJHRINWOIHGWQJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946765) is 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.

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

The InChIKey is ZJHRINWOIHGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2.ClH/c1-22(2)11-12-23(18(24)13-7-9-14(20)10-8-13)19-21-17-15(27-19)5-4-6-16(17)28(3,25)26;/h4-10H,11-12H2,1-3H3;1H.

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

4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 518.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).