N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide

C26H22F2N4O5S — CID 90717832

IUPACN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H22F2N4O5S/c1-26(2,35)25(29)32-38(36,37)20-13-15(10-11-17(20)28)23(34)21(22(33)14-6-5-7-16(27)12-14)24-30-18-8-3-4-9-19(18)31-24/h3-13,21,35H,1-2H3,(H2,29,32)(H,30,31)
InChIKeyNKCUZYJFQWQRQP-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.51
Rot. Bonds8

About N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide

N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (PubChem CID 90717832) has the molecular formula C26H22F2N4O5S and a molecular weight of 540.55 g/mol. Its IUPAC name is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
PubChem CID90717832
Molecular FormulaC26H22F2N4O5S
Molecular Weight540.55 g/mol
Exact Mass540.13
IUPAC NameN'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide
SMILESCC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C26H22F2N4O5S/c1-26(2,35)25(29)32-38(36,37)20-13-15(10-11-17(20)28)23(34)21(22(33)14-6-5-7-16(27)12-14)24-30-18-8-3-4-9-19(18)31-24/h3-13,21,35H,1-2H3,(H2,29,32)(H,30,31)
InChIKeyNKCUZYJFQWQRQP-UHFFFAOYSA-N
XLogP3.51
TPSA155.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetylphenyl)sulfonylamino]-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
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N-(1H-benzimidazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2126544
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-2-(4-fluorophenylsulfonamido)benzamide
CID 2331994
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzamide
CID 2361995
3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile
CID 2998554
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-4-(N-methyl-N-phenylsulfamoyl)benzamide
CID 3501907
N-(3-(1H-benzo[d]imidazol-2-yl)phenyl)-4-(N,N-dipropylsulfamoyl)benzamide
CID 4987147
2-(4-Phenylsulfamoyl-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11443537
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16316957
N-[3-[(E)-3-(1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-methylbenzenesulfonamide
CID 145965902
2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10204831

Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The IUPAC name of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide (CID 90717832) is N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The canonical SMILES for N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is CC(C)(O)C(N)=NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cccc(F)c2)c2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
The InChIKey is NKCUZYJFQWQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O5S/c1-26(2,35)25(29)32-38(36,37)20-13-15(10-11-17(20)28)23(34)21(22(33)14-6-5-7-16(27)12-14)24-30-18-8-3-4-9-19(18)31-24/h3-13,21,35H,1-2H3,(H2,29,32)(H,30,31).
What are the key properties of N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide?
N'-[5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide has a molecular weight of 540.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 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-fluorophenyl)-3-oxopropanoyl]-2-fluorophenyl]sulfonyl-2-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 90717832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).