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

C26H20F4N4O5S — CID 149150059

IUPACN'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)c(F)cc2F)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H20F4N4O5S/c1-26(2,37)25(31)34-40(38,39)20-9-12(7-8-14(20)27)22(35)21(24-32-18-5-3-4-6-19(18)33-24)23(36)13-10-16(29)17(30)11-15(13)28/h3-11,35,37H,1-2H3,(H2,31,34)(H,32,33)
InChIKeyNUBXVBQACJQSHV-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.25
Rot. Bonds7

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

N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (PubChem CID 149150059) has the molecular formula C26H20F4N4O5S and a molecular weight of 576.53 g/mol. Its IUPAC name is N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
PubChem CID149150059
Molecular FormulaC26H20F4N4O5S
Molecular Weight576.53 g/mol
Exact Mass576.11
IUPAC NameN'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)c(F)cc2F)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H20F4N4O5S/c1-26(2,37)25(31)34-40(38,39)20-9-12(7-8-14(20)27)22(35)21(24-32-18-5-3-4-6-19(18)33-24)23(36)13-10-16(29)17(30)11-15(13)28/h3-11,35,37H,1-2H3,(H2,31,34)(H,32,33)
InChIKeyNUBXVBQACJQSHV-UHFFFAOYSA-N
XLogP4.25
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (CID 149150059) is N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The canonical SMILES for N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is CC(C)(O)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)c(F)cc2F)c2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The InChIKey is NUBXVBQACJQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O5S/c1-26(2,37)25(31)34-40(38,39)20-9-12(7-8-14(20)27)22(35)21(24-32-18-5-3-4-6-19(18)33-24)23(36)13-10-16(29)17(30)11-15(13)28/h3-11,35,37H,1-2H3,(H2,31,34)(H,32,33).
What are the key properties of N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide has a molecular weight of 576.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 149150059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).