N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C21H25ClFN3O4S2 — CID 44931880

About N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44931880) has the molecular formula C21H25ClFN3O4S2 and a molecular weight of 502.03 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44931880
• Molecular Formula: C21H25ClFN3O4S2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1.Cl
• InChI: InChI=1S/C21H24FN3O4S2.ClH/c1-24(2)11-4-12-25(21-23-18-10-7-16(29-3)13-19(18)30-21)20(26)14-31(27,28)17-8-5-15(22)6-9-17;/h5-10,13H,4,11-12,14H2,1-3H3;1H
• InChIKey: UPUFQXNIXVMSTA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44931880) is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is COc1ccc2nc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is UPUFQXNIXVMSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S2.ClH/c1-24(2)11-4-12-25(21-23-18-10-7-16(29-3)13-19(18)30-21)20(26)14-31(27,28)17-8-5-15(22)6-9-17;/h5-10,13H,4,11-12,14H2,1-3H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 502.03 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44931880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).