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

C27H25F3N2O6S — CID 3477358

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

[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3477358) has the molecular formula C27H25F3N2O6S and a molecular weight of 562.57 g/mol. Its IUPAC name is [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
• PubChem CID: 3477358
• Molecular Formula: C27H25F3N2O6S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.14
• IUPAC Name: [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
• SMILES: CC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H25F3N2O6S/c1-19(2)17-31(26(33)15-10-20-6-11-23(12-7-20)32(34)35)18-21-8-13-24(14-9-21)38-39(36,37)25-5-3-4-22(16-25)27(28,29)30/h3-16,19H,17-18H2,1-2H3
• InChIKey: IKYYFGDVGQLPHE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 106.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3477358) is [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

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

The canonical SMILES for [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is IKYYFGDVGQLPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6S/c1-19(2)17-31(26(33)15-10-20-6-11-23(12-7-20)32(34)35)18-21-8-13-24(14-9-21)38-39(36,37)25-5-3-4-22(16-25)27(28,29)30/h3-16,19H,17-18H2,1-2H3.

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

[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 562.57 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3477358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).