(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide

C25H19F3N4O5S — CID 135424924

IUPAC(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
SMILESC[C@@H](O)/C(N)=N/S(=O)(=O)c1cc(/C(O)=C(\C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)/b22-21-/t12-/m1/s1
InChIKeyQLLWADSMMMNRDJ-WGPJPALASA-N
MW544.51 g/mol
LogP3.72
Rot. Bonds7

About (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide

(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide (PubChem CID 135424924) has the molecular formula C25H19F3N4O5S and a molecular weight of 544.51 g/mol. Its IUPAC name is (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide.

Molecular Properties

Compound Name(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
PubChem CID135424924
Molecular FormulaC25H19F3N4O5S
Molecular Weight544.51 g/mol
Exact Mass544.10
IUPAC Name(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
SMILESC[C@@H](O)/C(N)=N/S(=O)(=O)c1cc(/C(O)=C(\C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)/b22-21-/t12-/m1/s1
InChIKeyQLLWADSMMMNRDJ-WGPJPALASA-N
XLogP3.72
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?
The IUPAC name of (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide (CID 135424924) is (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide.
What is the SMILES notation for (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?
The canonical SMILES for (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-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)ccc2F)c2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?
The InChIKey is QLLWADSMMMNRDJ-WGPJPALASA-N. The full InChI is InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)/b22-21-/t12-/m1/s1.
What are the key properties of (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide?
(2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide has a molecular weight of 544.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[5-[(E)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide is sourced from PubChem (CID 135424924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).