3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid

C21H22N2O9S2 — CID 59791221

About 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid

3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 59791221) has the molecular formula C21H22N2O9S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid
• PubChem CID: 59791221
• Molecular Formula: C21H22N2O9S2
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.08
• IUPAC Name: 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid
• SMILES: COc1ccc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)c(OCCCCS(=O)(=O)O)c1
• InChI: InChI=1S/C21H22N2O9S2/c1-31-18-8-7-15(20(13-18)32-9-2-3-10-33(25,26)27)11-16(14-22)21(24)23-17-5-4-6-19(12-17)34(28,29)30/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)
• InChIKey: BDEJCGQQSPRADJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 180.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid (CID 59791221) is 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid is COc1ccc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)c(OCCCCS(=O)(=O)O)c1.

What is the InChIKey of 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid?

The InChIKey is BDEJCGQQSPRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9S2/c1-31-18-8-7-15(20(13-18)32-9-2-3-10-33(25,26)27)11-16(14-22)21(24)23-17-5-4-6-19(12-17)34(28,29)30/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30).

What are the key properties of 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid?

3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 510.55 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 59791221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).