ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate

C19H17ClN2O4S — CID 11795549

IUPACethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN2O4S/c1-3-26-19(23)17-12-22(15-8-10-16(11-9-15)27(2,24)25)18(21-17)13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3
InChIKeyXPSJJAPGXDXLHM-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate

ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate (PubChem CID 11795549) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate
PubChem CID11795549
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Nameethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN2O4S/c1-3-26-19(23)17-12-22(15-8-10-16(11-9-15)27(2,24)25)18(21-17)13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3
InChIKeyXPSJJAPGXDXLHM-UHFFFAOYSA-N
XLogP3.77
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate (CID 11795549) is ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate?
The InChIKey is XPSJJAPGXDXLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-3-26-19(23)17-12-22(15-8-10-16(11-9-15)27(2,24)25)18(21-17)13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate?
ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 11795549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).