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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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).