[2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H27F3N2O7S — CID 4052872

About [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4052872) has the molecular formula C28H27F3N2O7S and a molecular weight of 592.59 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
• PubChem CID: 4052872
• Molecular Formula: C28H27F3N2O7S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.15
• IUPAC Name: [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
• SMILES: COc1ccc(CN(CC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N2O7S/c1-19(2)17-32(27(34)14-10-20-7-11-23(12-8-20)33(35)36)18-21-9-13-25(39-3)26(15-21)40-41(37,38)24-6-4-5-22(16-24)28(29,30)31/h4-16,19H,17-18H2,1-3H3
• InChIKey: ZMDRVDJHKZBUML-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?

The IUPAC name of [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4052872) is [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?

The canonical SMILES for [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(CN(CC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?

The InChIKey is ZMDRVDJHKZBUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O7S/c1-19(2)17-32(27(34)14-10-20-7-11-23(12-8-20)33(35)36)18-21-9-13-25(39-3)26(15-21)40-41(37,38)24-6-4-5-22(16-24)28(29,30)31/h4-16,19H,17-18H2,1-3H3.

What are the key properties of [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?

[2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 592.59 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).