3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid

C24H28FN3O8S — CID 67801576

About 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid

3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid (PubChem CID 67801576) has the molecular formula C24H28FN3O8S and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid.

Molecular Properties

• Compound Name: 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid
• PubChem CID: 67801576
• Molecular Formula: C24H28FN3O8S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid
• SMILES: COc1ccc(S(=O)(=O)N=C(N)CCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C22H26FN3O4S.C2H2O4/c1-30-19-6-8-20(9-7-19)31(28,29)25-21(24)12-15-26-13-10-17(11-14-26)22(27)16-2-4-18(23)5-3-16;3-1(4)2(5)6/h2-9,17H,10-15H2,1H3,(H2,24,25);(H,3,4)(H,5,6)
• InChIKey: CVVKIZYLZIJRRA-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 176.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid?

The IUPAC name of 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid (CID 67801576) is 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid.

What is the SMILES notation for 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid?

The canonical SMILES for 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid is COc1ccc(S(=O)(=O)N=C(N)CCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O.

What is the InChIKey of 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid?

The InChIKey is CVVKIZYLZIJRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S.C2H2O4/c1-30-19-6-8-20(9-7-19)31(28,29)25-21(24)12-15-26-13-10-17(11-14-26)22(27)16-2-4-18(23)5-3-16;3-1(4)2(5)6/h2-9,17H,10-15H2,1H3,(H2,24,25);(H,3,4)(H,5,6).

What are the key properties of 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid?

3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid has a molecular weight of 537.57 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid is sourced from PubChem (CID 67801576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).