ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate

C27H29N3O5S — CID 4169666

IUPACethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(COc1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)n2CC
InChIInChI=1S/C27H29N3O5S/c1-5-30-25-16-9-20(27(31)34-6-2)17-24(25)28-26(30)18-35-22-12-10-21(11-13-22)29(4)36(32,33)23-14-7-19(3)8-15-23/h7-17H,5-6,18H2,1-4H3
InChIKeyLNQKOSRQMMBNNY-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.95
Rot. Bonds9

About ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate (PubChem CID 4169666) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate
PubChem CID4169666
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nameethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(COc1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)n2CC
InChIInChI=1S/C27H29N3O5S/c1-5-30-25-16-9-20(27(31)34-6-2)17-24(25)28-26(30)18-35-22-12-10-21(11-13-22)29(4)36(32,33)23-14-7-19(3)8-15-23/h7-17H,5-6,18H2,1-4H3
InChIKeyLNQKOSRQMMBNNY-UHFFFAOYSA-N
XLogP4.95
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
CID 4291889
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
2-(4-methylphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519097
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16560292
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 39903491
ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate
CID 23296555
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126124875
2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50823863
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate (CID 4169666) is ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(COc1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate?
The InChIKey is LNQKOSRQMMBNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-30-25-16-9-20(27(31)34-6-2)17-24(25)28-26(30)18-35-22-12-10-21(11-13-22)29(4)36(32,33)23-14-7-19(3)8-15-23/h7-17H,5-6,18H2,1-4H3.
What are the key properties of ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4169666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).