[6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate

C24H27FN4O5S — CID 118289782

About [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate

[6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate (PubChem CID 118289782) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate
• PubChem CID: 118289782
• Molecular Formula: C24H27FN4O5S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.17
• IUPAC Name: [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate
• SMILES: CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(nc3n2CCC3)c1OC(=O)O
• InChI: InChI=1S/C24H27FN4O5S/c1-3-28(4-2)13-5-7-16-15-17(25)9-12-20(16)35(32,33)27-18-10-11-19-22(23(18)34-24(30)31)26-21-8-6-14-29(19)21/h5,7,9-12,15,27H,3-4,6,8,13-14H2,1-2H3,(H,30,31)/b7-5-
• InChIKey: MEJMWRRCNNUHFJ-ALCCZGGFSA-N
• XLogP: 4.33
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate?

The IUPAC name of [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate (CID 118289782) is [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate?

The canonical SMILES for [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(nc3n2CCC3)c1OC(=O)O.

What is the InChIKey of [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate?

The InChIKey is MEJMWRRCNNUHFJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-3-28(4-2)13-5-7-16-15-17(25)9-12-20(16)35(32,33)27-18-10-11-19-22(23(18)34-24(30)31)26-21-8-6-14-29(19)21/h5,7,9-12,15,27H,3-4,6,8,13-14H2,1-2H3,(H,30,31)/b7-5-.

What are the key properties of [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate?

[6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 502.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 118289782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).