(2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide

C25H18F4N4O5S — CID 135850874

About (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide

(2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide (PubChem CID 135850874) has the molecular formula C25H18F4N4O5S and a molecular weight of 562.50 g/mol. Its IUPAC name is (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide.

Molecular Properties

• Compound Name: (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
• PubChem CID: 135850874
• Molecular Formula: C25H18F4N4O5S
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.09
• IUPAC Name: (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
• SMILES: C[C@@H](O)/C(N)=N/S(=O)(=O)c1cc(/C(O)=C(/C(=O)c2cc(F)c(F)cc2F)c2nc3ccccc3[nH]2)ccc1F
• InChI: InChI=1S/C25H18F4N4O5S/c1-11(34)24(30)33-39(37,38)20-8-12(6-7-14(20)26)22(35)21(25-31-18-4-2-3-5-19(18)32-25)23(36)13-9-16(28)17(29)10-15(13)27/h2-11,34-35H,1H3,(H2,30,33)(H,31,32)/b22-21+/t11-/m1/s1
• InChIKey: IESRHEMRUIJZDP-RCJUYNGUSA-N
• XLogP: 3.86
• TPSA: 158.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?

The IUPAC name of (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide (CID 135850874) is (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide.

What is the SMILES notation for (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?

The canonical SMILES for (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide is C[C@@H](O)/C(N)=N/S(=O)(=O)c1cc(/C(O)=C(/C(=O)c2cc(F)c(F)cc2F)c2nc3ccccc3[nH]2)ccc1F.

What is the InChIKey of (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?

The InChIKey is IESRHEMRUIJZDP-RCJUYNGUSA-N. The full InChI is InChI=1S/C25H18F4N4O5S/c1-11(34)24(30)33-39(37,38)20-8-12(6-7-14(20)26)22(35)21(25-31-18-4-2-3-5-19(18)32-25)23(36)13-9-16(28)17(29)10-15(13)27/h2-11,34-35H,1H3,(H2,30,33)(H,31,32)/b22-21+/t11-/m1/s1.

What are the key properties of (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?

(2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide has a molecular weight of 562.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide is sourced from PubChem (CID 135850874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).