methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate

C31H28N2O7S — CID 132536195

IUPACmethyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)O[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O7S/c1-21-9-15-25(16-10-21)31(30(34)39-3)28(23-13-17-26(18-14-23)33(35)36)32(29(40-31)24-7-5-4-6-8-24)41(37,38)27-19-11-22(2)12-20-27/h4-20,28-29H,1-3H3/t28-,29-,31+/m1/s1
InChIKeyHOSDFRNZOXKJNJ-XQKNLLDYSA-N
MW572.64 g/mol
LogP5.74
Rot. Bonds7

About methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate

methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 132536195) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID132536195
Molecular FormulaC31H28N2O7S
Molecular Weight572.64 g/mol
Exact Mass572.16
IUPAC Namemethyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)O[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O7S/c1-21-9-15-25(16-10-21)31(30(34)39-3)28(23-13-17-26(18-14-23)33(35)36)32(29(40-31)24-7-5-4-6-8-24)41(37,38)27-19-11-22(2)12-20-27/h4-20,28-29H,1-3H3/t28-,29-,31+/m1/s1
InChIKeyHOSDFRNZOXKJNJ-XQKNLLDYSA-N
XLogP5.74
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate (CID 132536195) is methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate is COC(=O)[C@@]1(c2ccc(C)cc2)O[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is HOSDFRNZOXKJNJ-XQKNLLDYSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-21-9-15-25(16-10-21)31(30(34)39-3)28(23-13-17-26(18-14-23)33(35)36)32(29(40-31)24-7-5-4-6-8-24)41(37,38)27-19-11-22(2)12-20-27/h4-20,28-29H,1-3H3/t28-,29-,31+/m1/s1.
What are the key properties of methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate?
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 132536195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).