[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C22H21N5O6S — CID 2417858

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H21N5O6S/c1-14(28)24-15-7-9-16(10-8-15)34(31,32)27(2)12-21(30)33-13-20(29)17(11-23)22-25-18-5-3-4-6-19(18)26-22/h3-10,29H,12-13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUFWXKTJSQSARPM-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.18
Rot. Bonds8

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 2417858) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID2417858
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H21N5O6S/c1-14(28)24-15-7-9-16(10-8-15)34(31,32)27(2)12-21(30)33-13-20(29)17(11-23)22-25-18-5-3-4-6-19(18)26-22/h3-10,29H,12-13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUFWXKTJSQSARPM-UHFFFAOYSA-N
XLogP2.18
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 135466210
[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
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 135931461
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4282209
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 135761656
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2478531
[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] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 2417858) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is UFWXKTJSQSARPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-14(28)24-15-7-9-16(10-8-15)34(31,32)27(2)12-21(30)33-13-20(29)17(11-23)22-25-18-5-3-4-6-19(18)26-22/h3-10,29H,12-13H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 483.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2417858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).