[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate

C25H23N3O12S — CID 87269808

About [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate

[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate (PubChem CID 87269808) has the molecular formula C25H23N3O12S and a molecular weight of 589.54 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate
• PubChem CID: 87269808
• Molecular Formula: C25H23N3O12S
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.10
• IUPAC Name: [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate
• SMILES: COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C25H23N3O12S/c1-36-17-13-21(38-3)18(22(14-17)39-4)7-10-25(29)26-15-5-8-20(37-2)23(11-15)40-41(34,35)24-9-6-16(27(30)31)12-19(24)28(32)33/h5-14H,1-4H3,(H,26,29)/b10-7+
• InChIKey: GTNJTYCDIQUHLJ-JXMROGBWSA-N
• XLogP: 3.96
• TPSA: 195.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate?

The IUPAC name of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate (CID 87269808) is [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate.

What is the SMILES notation for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate?

The canonical SMILES for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate?

The InChIKey is GTNJTYCDIQUHLJ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H23N3O12S/c1-36-17-13-21(38-3)18(22(14-17)39-4)7-10-25(29)26-15-5-8-20(37-2)23(11-15)40-41(34,35)24-9-6-16(27(30)31)12-19(24)28(32)33/h5-14H,1-4H3,(H,26,29)/b10-7+.

What are the key properties of [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate?

[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate has a molecular weight of 589.54 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 87269808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).