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

C28H28BrNO7S — CID 175667869

IUPACdiethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28BrNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-9-7-6-8-10-20)37-25(21-13-15-22(29)16-14-21)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
InChIKeyFHRQKNVJWLAUPR-LOSJGSFVSA-N
MW602.50 g/mol
LogP5.08
Rot. Bonds8

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

diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667869) has the molecular formula C28H28BrNO7S and a molecular weight of 602.50 g/mol. Its IUPAC name is diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID175667869
Molecular FormulaC28H28BrNO7S
Molecular Weight602.50 g/mol
Exact Mass601.08
IUPAC Namediethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28BrNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-9-7-6-8-10-20)37-25(21-13-15-22(29)16-14-21)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
InChIKeyFHRQKNVJWLAUPR-LOSJGSFVSA-N
XLogP5.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 175667869) is diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is FHRQKNVJWLAUPR-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H28BrNO7S/c1-4-35-26(31)28(27(32)36-5-2)24(20-9-7-6-8-10-20)37-25(21-13-15-22(29)16-14-21)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)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 602.50 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).