3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid

C21H26N3O10PS — CID 173038881

About 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid (PubChem CID 173038881) has the molecular formula C21H26N3O10PS and a molecular weight of 543.49 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid.

Molecular Properties

• Compound Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid
• PubChem CID: 173038881
• Molecular Formula: C21H26N3O10PS
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid
• SMILES: O=C(C=Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO.O=P(O)(O)O
• InChI: InChI=1S/C21H23N3O6S.H3O4P/c25-21(22-26)8-6-17-3-1-2-4-20(17)31(27,28)24-11-9-23(10-12-24)14-16-5-7-18-19(13-16)30-15-29-18;1-5(2,3)4/h1-8,13,26H,9-12,14-15H2,(H,22,25);(H3,1,2,3,4)
• InChIKey: UJALMIJJHLWAGQ-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 186.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid?

The IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid (CID 173038881) is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid.

What is the SMILES notation for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid?

The canonical SMILES for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid is O=C(C=Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)NO.O=P(O)(O)O.

What is the InChIKey of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid?

The InChIKey is UJALMIJJHLWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S.H3O4P/c25-21(22-26)8-6-17-3-1-2-4-20(17)31(27,28)24-11-9-23(10-12-24)14-16-5-7-18-19(13-16)30-15-29-18;1-5(2,3)4/h1-8,13,26H,9-12,14-15H2,(H,22,25);(H3,1,2,3,4).

What are the key properties of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid?

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid has a molecular weight of 543.49 g/mol, XLogP of 0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide;phosphoric acid is sourced from PubChem (CID 173038881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).