methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate

C21H23NO6S — CID 67865075

IUPACmethyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCOC(=O)CC1C(CCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO6S/c1-15-8-11-17(12-9-15)29(25,26)22-18(14-20(23)27-2)19(28-21(22)24)13-10-16-6-4-3-5-7-16/h3-9,11-12,18-19H,10,13-14H2,1-2H3
InChIKeyXRRFJJIWYYHKOQ-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.07
Rot. Bonds7

About methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate

methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate (PubChem CID 67865075) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate
PubChem CID67865075
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCOC(=O)CC1C(CCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO6S/c1-15-8-11-17(12-9-15)29(25,26)22-18(14-20(23)27-2)19(28-21(22)24)13-10-16-6-4-3-5-7-16/h3-9,11-12,18-19H,10,13-14H2,1-2H3
InChIKeyXRRFJJIWYYHKOQ-UHFFFAOYSA-N
XLogP3.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44569038
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CID 53384072
CID 53384072
CID 395281
CID 395281
CID 395282
CID 395282
CID 496483
CID 496483
CID 21628563
CID 21628563
CID 101703622
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CID 177217617
CID 177217617
CID 177217627
CID 177217627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate (CID 67865075) is methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate is COC(=O)CC1C(CCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate?
The InChIKey is XRRFJJIWYYHKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-8-11-17(12-9-15)29(25,26)22-18(14-20(23)27-2)19(28-21(22)24)13-10-16-6-4-3-5-7-16/h3-9,11-12,18-19H,10,13-14H2,1-2H3.
What are the key properties of methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate?
methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate has a molecular weight of 417.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 67865075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).