(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

C24H26N4O6S — CID 26891983

IUPAC(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCn1c(CCC(=O)Oc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H26N4O6S/c1-3-28-20-6-5-18(35(30,31)27-10-12-33-13-11-27)15-19(20)26-23(28)8-9-24(29)34-21-7-4-17(16-25)14-22(21)32-2/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyQLHUJYCFCUPMHL-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.50
Rot. Bonds8

About (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (PubChem CID 26891983) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
PubChem CID26891983
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCn1c(CCC(=O)Oc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H26N4O6S/c1-3-28-20-6-5-18(35(30,31)27-10-12-33-13-11-27)15-19(20)26-23(28)8-9-24(29)34-21-7-4-17(16-25)14-22(21)32-2/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyQLHUJYCFCUPMHL-UHFFFAOYSA-N
XLogP2.50
TPSA123.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7936821
N-cyclopentyl-N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 55587643
N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 39753156
N-cyclopropyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylbutyl)propanamide
CID 55572247
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
N-(2,4-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26359932
N-(2,5-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26360656

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (CID 26891983) is (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is CCn1c(CCC(=O)Oc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The InChIKey is QLHUJYCFCUPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-3-28-20-6-5-18(35(30,31)27-10-12-33-13-11-27)15-19(20)26-23(28)8-9-24(29)34-21-7-4-17(16-25)14-22(21)32-2/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate has a molecular weight of 498.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is sourced from PubChem (CID 26891983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).