N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H27ClFN3O4S2 — CID 44928209

About N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44928209) has the molecular formula C22H27ClFN3O4S2 and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44928209
• Molecular Formula: C22H27ClFN3O4S2
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.11
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(OC)cccc2s1.Cl
• InChI: InChI=1S/C22H26FN3O4S2.ClH/c1-4-25(5-2)13-14-26(22-24-21-18(30-3)7-6-8-19(21)31-22)20(27)15-32(28,29)17-11-9-16(23)10-12-17;/h6-12H,4-5,13-15H2,1-3H3;1H
• InChIKey: RMJFNYDTQKFRGP-UHFFFAOYSA-N
• XLogP: 4.01
• 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	516.06
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44928209) is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(OC)cccc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is RMJFNYDTQKFRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S2.ClH/c1-4-25(5-2)13-14-26(22-24-21-18(30-3)7-6-8-19(21)31-22)20(27)15-32(28,29)17-11-9-16(23)10-12-17;/h6-12H,4-5,13-15H2,1-3H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 516.06 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44928209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).