5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C21H19N3O9S2 — CID 171348519

About 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 171348519) has the molecular formula C21H19N3O9S2 and a molecular weight of 521.53 g/mol. Its IUPAC name is 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 171348519
• Molecular Formula: C21H19N3O9S2
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.06
• IUPAC Name: 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: CC(=O)CC(=O)Nc1ccc(/C=C/c2ccc(-n3[nH]ccc3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C21H19N3O9S2/c1-13(25)10-20(26)23-16-6-4-14(18(11-16)34(28,29)30)2-3-15-5-7-17(12-19(15)35(31,32)33)24-21(27)8-9-22-24/h2-9,11-12,22H,10H2,1H3,(H,23,26)(H,28,29,30)(H,31,32,33)/b3-2+
• InChIKey: VCMNHXXXHOUZNQ-NSCUHMNNSA-N
• XLogP: 1.75
• TPSA: 192.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 171348519) is 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(=O)CC(=O)Nc1ccc(/C=C/c2ccc(-n3[nH]ccc3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is VCMNHXXXHOUZNQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H19N3O9S2/c1-13(25)10-20(26)23-16-6-4-14(18(11-16)34(28,29)30)2-3-15-5-7-17(12-19(15)35(31,32)33)24-21(27)8-9-22-24/h2-9,11-12,22H,10H2,1H3,(H,23,26)(H,28,29,30)(H,31,32,33)/b3-2+.

What are the key properties of 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 521.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-oxobutanoylamino)-2-[(E)-2-[4-(3-oxo-1H-pyrazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 171348519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).