[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C25H28N4O5S — CID 135931461

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c(C)c1C
InChIInChI=1S/C25H28N4O5S/c1-14-15(2)17(4)24(18(5)16(14)3)35(32,33)27-11-10-23(31)34-13-22(30)19(12-26)25-28-20-8-6-7-9-21(20)29-25/h6-9,27,30H,10-11,13H2,1-5H3,(H,28,29)
InChIKeyLQOZPFKNBQSSMI-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.81
Rot. Bonds8

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 135931461) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID135931461
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c(C)c1C
InChIInChI=1S/C25H28N4O5S/c1-14-15(2)17(4)24(18(5)16(14)3)35(32,33)27-11-10-23(31)34-13-22(30)19(12-26)25-28-20-8-6-7-9-21(20)29-25/h6-9,27,30H,10-11,13H2,1-5H3,(H,28,29)
InChIKeyLQOZPFKNBQSSMI-UHFFFAOYSA-N
XLogP3.81
TPSA145.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.81
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-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 3904142
[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-(2-methylphenyl)acetate
CID 135701413
[(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-(2,6-dimethylphenoxy)acetate
CID 135466150
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535737
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 135466116
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 135931461) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c(C)c1C.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is LQOZPFKNBQSSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-14-15(2)17(4)24(18(5)16(14)3)35(32,33)27-11-10-23(31)34-13-22(30)19(12-26)25-28-20-8-6-7-9-21(20)29-25/h6-9,27,30H,10-11,13H2,1-5H3,(H,28,29).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 496.59 g/mol, XLogP of 3.81, 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-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 135931461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).