N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

C23H30ClN3O4S2 — CID 44928231

About N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44928231) has the molecular formula C23H30ClN3O4S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
• PubChem CID: 44928231
• Molecular Formula: C23H30ClN3O4S2
• Molecular Weight: 512.10 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
• SMILES: CCOc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12.Cl
• InChI: InChI=1S/C23H29N3O4S2.ClH/c1-5-30-19-7-6-8-20-22(19)24-23(31-20)26(15-14-25(3)4)21(27)13-16-32(28,29)18-11-9-17(2)10-12-18;/h6-12H,5,13-16H2,1-4H3;1H
• InChIKey: ZTOCECFVNBUSKS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.10
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 44928231) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is CCOc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?

The InChIKey is ZTOCECFVNBUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2.ClH/c1-5-30-19-7-6-8-20-22(19)24-23(31-20)26(15-14-25(3)4)21(27)13-16-32(28,29)18-11-9-17(2)10-12-18;/h6-12H,5,13-16H2,1-4H3;1H.

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

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 512.10 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44928231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).