(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one

C21H21NO5S — CID 14644397

IUPAC(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]([C@H]3C=CC(=O)O3)O[C@H](c3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-8-10-17(11-9-14)28(24,25)22-15(2)20(16-6-4-3-5-7-16)27-21(22)18-12-13-19(23)26-18/h3-13,15,18,20-21H,1-2H3/t15-,18+,20-,21+/m0/s1
InChIKeyWLZZMLSPKHXHIM-DZLUEKEQSA-N
MW399.47 g/mol
LogP2.95
Rot. Bonds4

About (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one

(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one (PubChem CID 14644397) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
PubChem CID14644397
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]([C@H]3C=CC(=O)O3)O[C@H](c3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-8-10-17(11-9-14)28(24,25)22-15(2)20(16-6-4-3-5-7-16)27-21(22)18-12-13-19(23)26-18/h3-13,15,18,20-21H,1-2H3/t15-,18+,20-,21+/m0/s1
InChIKeyWLZZMLSPKHXHIM-DZLUEKEQSA-N
XLogP2.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 15361476
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
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
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
CID 90152202
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
CID 11825141

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one (CID 14644397) is (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one is Cc1ccc(S(=O)(=O)N2[C@@H]([C@H]3C=CC(=O)O3)O[C@H](c3ccccc3)[C@@H]2C)cc1.
What is the InChIKey of (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one?
The InChIKey is WLZZMLSPKHXHIM-DZLUEKEQSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-8-10-17(11-9-14)28(24,25)22-15(2)20(16-6-4-3-5-7-16)27-21(22)18-12-13-19(23)26-18/h3-13,15,18,20-21H,1-2H3/t15-,18+,20-,21+/m0/s1.
What are the key properties of (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one?
(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one has a molecular weight of 399.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one is sourced from PubChem (CID 14644397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).