N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide

C26H21F3N4O5S — CID 149150086

IUPACN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H21F3N4O5S/c1-26(2,36)25(30)33-39(37,38)20-11-13(7-8-17(20)29)22(34)21(23(35)14-9-15(27)12-16(28)10-14)24-31-18-5-3-4-6-19(18)32-24/h3-12,35-36H,1-2H3,(H2,30,33)(H,31,32)
InChIKeyCZPAMJZLGVFXBJ-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.11
Rot. Bonds7

About N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide

N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (PubChem CID 149150086) has the molecular formula C26H21F3N4O5S and a molecular weight of 558.54 g/mol. Its IUPAC name is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
PubChem CID149150086
Molecular FormulaC26H21F3N4O5S
Molecular Weight558.54 g/mol
Exact Mass558.12
IUPAC NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H21F3N4O5S/c1-26(2,36)25(30)33-39(37,38)20-11-13(7-8-17(20)29)22(34)21(23(35)14-9-15(27)12-16(28)10-14)24-31-18-5-3-4-6-19(18)32-24/h3-12,35-36H,1-2H3,(H2,30,33)(H,31,32)
InChIKeyCZPAMJZLGVFXBJ-UHFFFAOYSA-N
XLogP4.11
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.11
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 N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (CID 149150086) is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The canonical SMILES for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is CC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The InChIKey is CZPAMJZLGVFXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5S/c1-26(2,36)25(30)33-39(37,38)20-11-13(7-8-17(20)29)22(34)21(23(35)14-9-15(27)12-16(28)10-14)24-31-18-5-3-4-6-19(18)32-24/h3-12,35-36H,1-2H3,(H2,30,33)(H,31,32).
What are the key properties of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide has a molecular weight of 558.54 g/mol, XLogP of 4.11, 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)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 149150086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).