[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C24H24N4O5S — CID 3307322

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H24N4O5S/c1-16-9-10-17(13-22(16)34(31,32)28-11-5-2-6-12-28)24(30)33-15-21(29)18(14-25)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-10,13,29H,2,5-6,11-12,15H2,1H3,(H,26,27)
InChIKeyRHYQFDLHRYPMIW-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.70
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3307322) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3307322
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H24N4O5S/c1-16-9-10-17(13-22(16)34(31,32)28-11-5-2-6-12-28)24(30)33-15-21(29)18(14-25)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-10,13,29H,2,5-6,11-12,15H2,1H3,(H,26,27)
InChIKeyRHYQFDLHRYPMIW-UHFFFAOYSA-N
XLogP3.70
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 135466286
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 135757390
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 135404679
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 136761991
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 135474074
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 137300438
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 135466319
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 3307322) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RHYQFDLHRYPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-16-9-10-17(13-22(16)34(31,32)28-11-5-2-6-12-28)24(30)33-15-21(29)18(14-25)23-26-19-7-3-4-8-20(19)27-23/h3-4,7-10,13,29H,2,5-6,11-12,15H2,1H3,(H,26,27).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 480.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3307322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).