4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid

C17H20N4O5S — CID 108819031

About 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819031) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid
• PubChem CID: 108819031
• Molecular Formula: C17H20N4O5S
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.12
• IUPAC Name: 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid
• SMILES: N#C/C(=C/NCCCN1CCCC1=O)C(=O)Nc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C17H20N4O5S/c18-11-13(12-19-8-2-10-21-9-1-3-16(21)22)17(23)20-14-4-6-15(7-5-14)27(24,25)26/h4-7,12,19H,1-3,8-10H2,(H,20,23)(H,24,25,26)/b13-12-
• InChIKey: CYEPZEVFAMYXGR-SEYXRHQNSA-N
• XLogP: 0.88
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819031) is 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/NCCCN1CCCC1=O)C(=O)Nc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid?

The InChIKey is CYEPZEVFAMYXGR-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H20N4O5S/c18-11-13(12-19-8-2-10-21-9-1-3-16(21)22)17(23)20-14-4-6-15(7-5-14)27(24,25)26/h4-7,12,19H,1-3,8-10H2,(H,20,23)(H,24,25,26)/b13-12-.

What are the key properties of 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid?

4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 392.44 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).