4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid

C33H38N2O8S — CID 89482385

About 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid

4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (PubChem CID 89482385) has the molecular formula C33H38N2O8S and a molecular weight of 622.74 g/mol. Its IUPAC name is 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
• PubChem CID: 89482385
• Molecular Formula: C33H38N2O8S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.23
• IUPAC Name: 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCc3cc(C#N)ccc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C33H38N2O8S/c1-33(2,3)43-32(36)35(4)29-12-7-25(8-13-29)5-6-26-9-14-30(15-10-26)42-22-21-41-20-19-40-18-17-28-23-27(24-34)11-16-31(28)44(37,38)39/h5-16,23H,17-22H2,1-4H3,(H,37,38,39)/b6-5+
• InChIKey: PENRTOWIYUXSHF-AATRIKPKSA-N
• XLogP: 6.00
• TPSA: 135.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The IUPAC name of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid (CID 89482385) is 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid.

What is the SMILES notation for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The canonical SMILES for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCc3cc(C#N)ccc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

The InChIKey is PENRTOWIYUXSHF-AATRIKPKSA-N. The full InChI is InChI=1S/C33H38N2O8S/c1-33(2,3)43-32(36)35(4)29-12-7-25(8-13-29)5-6-26-9-14-30(15-10-26)42-22-21-41-20-19-40-18-17-28-23-27(24-34)11-16-31(28)44(37,38)39/h5-16,23H,17-22H2,1-4H3,(H,37,38,39)/b6-5+.

What are the key properties of 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid?

4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 622.74 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 89482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).