[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C23H22N4O6S — CID 135757390

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H22N4O6S/c1-15-6-7-16(34(30,31)27-8-10-32-11-9-27)12-17(15)23(29)33-14-21(28)18(13-24)22-25-19-4-2-3-5-20(19)26-22/h2-7,12,28H,8-11,14H2,1H3,(H,25,26)/b21-18-
InChIKeyHLYWUKXJARASEE-UZYVYHOESA-N
MW482.52 g/mol
LogP2.54
Rot. Bonds6

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 135757390) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID135757390
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H22N4O6S/c1-15-6-7-16(34(30,31)27-8-10-32-11-9-27)12-17(15)23(29)33-14-21(28)18(13-24)22-25-19-4-2-3-5-20(19)26-22/h2-7,12,28H,8-11,14H2,1H3,(H,25,26)/b21-18-
InChIKeyHLYWUKXJARASEE-UZYVYHOESA-N
XLogP2.54
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
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'}

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4282209
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 136761991
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 137300438
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2689721
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 135757390) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HLYWUKXJARASEE-UZYVYHOESA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-15-6-7-16(34(30,31)27-8-10-32-11-9-27)12-17(15)23(29)33-14-21(28)18(13-24)22-25-19-4-2-3-5-20(19)26-22/h2-7,12,28H,8-11,14H2,1H3,(H,25,26)/b21-18-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 482.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 135757390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).