[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C28H27F3N2O7S — CID 4606438

About [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4606438) has the molecular formula C28H27F3N2O7S and a molecular weight of 592.59 g/mol. Its IUPAC name is [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
• PubChem CID: 4606438
• Molecular Formula: C28H27F3N2O7S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.15
• IUPAC Name: [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
• SMILES: CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H27F3N2O7S/c1-4-19(2)32(27(34)15-11-20-8-12-23(13-9-20)33(35)36)18-21-10-14-25(39-3)26(16-21)40-41(37,38)24-7-5-6-22(17-24)28(29,30)31/h5-17,19H,4,18H2,1-3H3
• InChIKey: UTJRPAMSJBUYJI-UHFFFAOYSA-N
• XLogP: 6.23
• 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	6.23
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 [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?

The IUPAC name of [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4606438) is [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

What is the SMILES notation for [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?

The canonical SMILES for [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?

The InChIKey is UTJRPAMSJBUYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O7S/c1-4-19(2)32(27(34)15-11-20-8-12-23(13-9-20)33(35)36)18-21-10-14-25(39-3)26(16-21)40-41(37,38)24-7-5-6-22(17-24)28(29,30)31/h5-17,19H,4,18H2,1-3H3.

What are the key properties of [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?

[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 592.59 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4606438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).