diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

C28H28ClNO7S — CID 175667876

IUPACdiethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28ClNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-13-15-22(29)16-14-20)37-25(21-9-7-6-8-10-21)30(28)38(33,34)23-17-11-19(3)12-18-23/h6-18,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1
InChIKeyPHZXXIJUHSQRPA-LOSJGSFVSA-N
MW558.05 g/mol
LogP4.97
Rot. Bonds8

About diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate

diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667876) has the molecular formula C28H28ClNO7S and a molecular weight of 558.05 g/mol. Its IUPAC name is diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID175667876
Molecular FormulaC28H28ClNO7S
Molecular Weight558.05 g/mol
Exact Mass557.13
IUPAC Namediethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28ClNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-13-15-22(29)16-14-20)37-25(21-9-7-6-8-10-21)30(28)38(33,34)23-17-11-19(3)12-18-23/h6-18,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1
InChIKeyPHZXXIJUHSQRPA-LOSJGSFVSA-N
XLogP4.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 138975475
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 175667876) is diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is PHZXXIJUHSQRPA-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H28ClNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-13-15-22(29)16-14-20)37-25(21-9-7-6-8-10-21)30(28)38(33,34)23-17-11-19(3)12-18-23/h6-18,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 558.05 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).