tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C27H34FN3O6S — CID 145082453

About tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 145082453) has the molecular formula C27H34FN3O6S and a molecular weight of 547.65 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 145082453
• Molecular Formula: C27H34FN3O6S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.22
• IUPAC Name: tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
• SMILES: C=C/C(=C\C(=C/C)S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)cc1-c1ccccc1F)OCC(=O)NC
• InChI: InChI=1S/C27H34FN3O6S/c1-8-20(36-18-25(32)29-6)15-21(9-2)38(34,35)31-17-19(16-30(7)26(33)37-27(3,4)5)14-24(31)22-12-10-11-13-23(22)28/h8-15,17H,1,16,18H2,2-7H3,(H,29,32)/b20-15+,21-9+
• InChIKey: LUXFUVQRZLVWCA-KOVAUCQPSA-N
• XLogP: 4.58
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 145082453) is tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is C=C/C(=C\C(=C/C)S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)cc1-c1ccccc1F)OCC(=O)NC.

What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The InChIKey is LUXFUVQRZLVWCA-KOVAUCQPSA-N. The full InChI is InChI=1S/C27H34FN3O6S/c1-8-20(36-18-25(32)29-6)15-21(9-2)38(34,35)31-17-19(16-30(7)26(33)37-27(3,4)5)14-24(31)22-12-10-11-13-23(22)28/h8-15,17H,1,16,18H2,2-7H3,(H,29,32)/b20-15+,21-9+.

What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 547.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[(2E,4E)-5-[2-(methylamino)-2-oxoethoxy]hepta-2,4,6-trien-3-yl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 145082453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).