N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate

C24H31N3O9S — CID 44665838

About N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate

N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate (PubChem CID 44665838) has the molecular formula C24H31N3O9S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate.

Molecular Properties

• Compound Name: N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
• PubChem CID: 44665838
• Molecular Formula: C24H31N3O9S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
• SMILES: CCOc1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)ccc1OC.O=C([O-])C(=O)O
• InChI: InChI=1S/C22H29N3O5S.C2H2O4/c1-4-30-22-15-18(5-10-21(22)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26;3-1(4)2(5)6/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
• InChIKey: ZITSMZKOWNXPOA-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 166.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate?

The IUPAC name of N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate (CID 44665838) is N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate.

What is the SMILES notation for N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate?

The canonical SMILES for N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate is CCOc1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)ccc1OC.O=C([O-])C(=O)O.

What is the InChIKey of N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate?

The InChIKey is ZITSMZKOWNXPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C2H2O4/c1-4-30-22-15-18(5-10-21(22)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26;3-1(4)2(5)6/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26);(H,3,4)(H,5,6).

What are the key properties of N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate?

N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate has a molecular weight of 537.59 g/mol, XLogP of -1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44665838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).