methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate

C19H20N2O5S — CID 101422314

IUPACmethyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(23,24)21-12-20-17(19(22)26-3)18(21)14-6-8-15(25-2)9-7-14/h4-12,17-18H,1-3H3/t17-,18+/m0/s1
InChIKeySOTAQXMGZMMOPS-ZWKOTPCHSA-N
MW388.45 g/mol
LogP2.32
Rot. Bonds5

About methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate

methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate (PubChem CID 101422314) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
PubChem CID101422314
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(23,24)21-12-20-17(19(22)26-3)18(21)14-6-8-15(25-2)9-7-14/h4-12,17-18H,1-3H3/t17-,18+/m0/s1
InChIKeySOTAQXMGZMMOPS-ZWKOTPCHSA-N
XLogP2.32
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trimethylphenyl)-4,5-dihydroimidazole-4-carboxylate
CID 21176350
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate
CID 163197065
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
CID 10831373
methyl (4R,5R)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10087686
2-chloro-1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 7355204
1-[(2R,5R)-2-(4-methoxyphenyl)-5-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]propan-1-one
CID 29057081
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate (CID 101422314) is methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate is COC(=O)[C@H]1N=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is SOTAQXMGZMMOPS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(23,24)21-12-20-17(19(22)26-3)18(21)14-6-8-15(25-2)9-7-14/h4-12,17-18H,1-3H3/t17-,18+/m0/s1.
What are the key properties of methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate?
methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 101422314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).