[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C21H17F3N4O5S — CID 3904142

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESN#CC(=C(O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17F3N4O5S/c22-21(23,24)13-4-3-5-14(10-13)34(31,32)26-9-8-19(30)33-12-18(29)15(11-25)20-27-16-6-1-2-7-17(16)28-20/h1-7,10,26,29H,8-9,12H2,(H,27,28)
InChIKeyQZCGZIVILIMCHK-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.29
Rot. Bonds8

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 3904142) has the molecular formula C21H17F3N4O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID3904142
Molecular FormulaC21H17F3N4O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESN#CC(=C(O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17F3N4O5S/c22-21(23,24)13-4-3-5-14(10-13)34(31,32)26-9-8-19(30)33-12-18(29)15(11-25)20-27-16-6-1-2-7-17(16)28-20/h1-7,10,26,29H,8-9,12H2,(H,27,28)
InChIKeyQZCGZIVILIMCHK-UHFFFAOYSA-N
XLogP3.29
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 135931461
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4318139
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 135466116
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 135766355
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 3904142) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is N#CC(=C(O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is QZCGZIVILIMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5S/c22-21(23,24)13-4-3-5-14(10-13)34(31,32)26-9-8-19(30)33-12-18(29)15(11-25)20-27-16-6-1-2-7-17(16)28-20/h1-7,10,26,29H,8-9,12H2,(H,27,28).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 494.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 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] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 3904142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).