2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C19H20Cl3N3O3S2 — CID 44946789

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

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946789) has the molecular formula C19H20Cl3N3O3S2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44946789
• Molecular Formula: C19H20Cl3N3O3S2
• Molecular Weight: 508.88 g/mol
• Exact Mass: 507.00
• IUPAC Name: 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1cc(Cl)ccc1Cl)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
• InChI: InChI=1S/C19H19Cl2N3O3S2.ClH/c1-23(2)9-10-24(18(25)13-11-12(20)7-8-14(13)21)19-22-17-15(28-19)5-4-6-16(17)29(3,26)27;/h4-8,11H,9-10H2,1-3H3;1H
• InChIKey: PAAGCLJBBCYGIZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.88
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946789) is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1cc(Cl)ccc1Cl)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.

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

The InChIKey is PAAGCLJBBCYGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S2.ClH/c1-23(2)9-10-24(18(25)13-11-12(20)7-8-14(13)21)19-22-17-15(28-19)5-4-6-16(17)29(3,26)27;/h4-8,11H,9-10H2,1-3H3;1H.

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

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 508.88 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).