methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate

C21H24N2O4S — CID 21176350

IUPACmethyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)C1N=CN(S(=O)(=O)c2ccc(C)cc2)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-6-8-17(9-7-13)28(25,26)23-12-22-19(21(24)27-5)20(23)18-15(3)10-14(2)11-16(18)4/h6-12,19-20H,1-5H3
InChIKeyCRDJSMVOEZBREQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.24
Rot. Bonds4

About methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate (PubChem CID 21176350) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate
PubChem CID21176350
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)C1N=CN(S(=O)(=O)c2ccc(C)cc2)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-6-8-17(9-7-13)28(25,26)23-12-22-19(21(24)27-5)20(23)18-15(3)10-14(2)11-16(18)4/h6-12,19-20H,1-5H3
InChIKeyCRDJSMVOEZBREQ-UHFFFAOYSA-N
XLogP3.24
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
CID 101422314
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate (CID 21176350) is methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate is COC(=O)C1N=CN(S(=O)(=O)c2ccc(C)cc2)C1c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is CRDJSMVOEZBREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-6-8-17(9-7-13)28(25,26)23-12-22-19(21(24)27-5)20(23)18-15(3)10-14(2)11-16(18)4/h6-12,19-20H,1-5H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 21176350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).