methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate

C22H25NO5S — CID 177407963

IUPACmethyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-19(13-11-15)29(25,26)23-17(3)21(18-8-6-5-7-9-18)28-22(23)16(2)14-20(24)27-4/h5-14,17,21-22H,1-4H3/b16-14+/t17-,21-,22-/m0/s1
InChIKeyHMJOPQAPHJVKNH-BLPSAVNVSA-N
MW415.51 g/mol
LogP3.59
Rot. Bonds5

About methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate

methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate (PubChem CID 177407963) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
PubChem CID177407963
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namemethyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-10-12-19(13-11-15)29(25,26)23-17(3)21(18-8-6-5-7-9-18)28-22(23)16(2)14-20(24)27-4/h5-14,17,21-22H,1-4H3/b16-14+/t17-,21-,22-/m0/s1
InChIKeyHMJOPQAPHJVKNH-BLPSAVNVSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate
CID 10694133
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
CID 14644397
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
methyl (E)-3-[(2R,3S)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrofuran-5-yl]prop-2-enoate
CID 101098130
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
CID 90152202
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate (CID 177407963) is methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate is COC(=O)/C=C(\C)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate?
The InChIKey is HMJOPQAPHJVKNH-BLPSAVNVSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-10-12-19(13-11-15)29(25,26)23-17(3)21(18-8-6-5-7-9-18)28-22(23)16(2)14-20(24)27-4/h5-14,17,21-22H,1-4H3/b16-14+/t17-,21-,22-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate?
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate has a molecular weight of 415.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate is sourced from PubChem (CID 177407963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).