[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C22H21ClN4O5S — CID 4282209

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C22H21ClN4O5S/c1-3-27(4-2)33(30,31)14-9-10-17(23)15(11-14)22(29)32-13-20(28)16(12-24)21-25-18-7-5-6-8-19(18)26-21/h5-11,28H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyZVSPDGAZMYEOJS-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.90
Rot. Bonds8

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 4282209) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID4282209
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C22H21ClN4O5S/c1-3-27(4-2)33(30,31)14-9-10-17(23)15(11-14)22(29)32-13-20(28)16(12-24)21-25-18-7-5-6-8-19(18)26-21/h5-11,28H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyZVSPDGAZMYEOJS-UHFFFAOYSA-N
XLogP3.90
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.90
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

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
[(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] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 135529189
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2400006
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 4282209) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is ZVSPDGAZMYEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-3-27(4-2)33(30,31)14-9-10-17(23)15(11-14)22(29)32-13-20(28)16(12-24)21-25-18-7-5-6-8-19(18)26-21/h5-11,28H,3-4,13H2,1-2H3,(H,25,26).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 488.95 g/mol, XLogP of 3.90, 8 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] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4282209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).