4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C22H28ClN3O3S2 — CID 18585670

About 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 18585670) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 18585670
• Molecular Formula: C22H28ClN3O3S2
• Molecular Weight: 482.07 g/mol
• Exact Mass: 481.13
• IUPAC Name: 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: Cc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.Cl
• InChI: InChI=1S/C22H27N3O3S2.ClH/c1-17-11-12-19-20(16-17)29-22(23-19)25(14-13-24(2)3)21(26)10-7-15-30(27,28)18-8-5-4-6-9-18;/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3;1H
• InChIKey: LCVYNECRNVJEEQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.07
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The IUPAC name of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 18585670) is 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The canonical SMILES for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.Cl.

What is the InChIKey of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

The InChIKey is LCVYNECRNVJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.ClH/c1-17-11-12-19-20(16-17)29-22(23-19)25(14-13-24(2)3)21(26)10-7-15-30(27,28)18-8-5-4-6-9-18;/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3;1H.

What are the key properties of 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?

4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 18585670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).