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

C22H19ClN4O6S — CID 135466286

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 135466286) has the molecular formula C22H19ClN4O6S and a molecular weight of 502.94 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 135466286
• Molecular Formula: C22H19ClN4O6S
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.07
• IUPAC Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
• SMILES: N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H19ClN4O6S/c23-16-6-5-14(11-20(16)34(30,31)27-7-9-32-10-8-27)22(29)33-13-19(28)15(12-24)21-25-17-3-1-2-4-18(17)26-21/h1-6,11,28H,7-10,13H2,(H,25,26)/b19-15-
• InChIKey: MEDIYMHXJNNJDR-CYVLTUHYSA-N
• XLogP: 2.89
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 135466286) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate is N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1.

What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The InChIKey is MEDIYMHXJNNJDR-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H19ClN4O6S/c23-16-6-5-14(11-20(16)34(30,31)27-7-9-32-10-8-27)22(29)33-13-19(28)15(12-24)21-25-17-3-1-2-4-18(17)26-21/h1-6,11,28H,7-10,13H2,(H,25,26)/b19-15-.

What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 502.94 g/mol, XLogP of 2.89, 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] 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 135466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).