methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

C20H23NO5S — CID 53384071

IUPACmethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-17(12-16-6-4-3-5-7-16)14-26-19(21)13-20(22)25-2/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyNMTUGWNEZQWUOP-HKUYNNGSSA-N
MW389.47 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384071) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384071
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-17(12-16-6-4-3-5-7-16)14-26-19(21)13-20(22)25-2/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyNMTUGWNEZQWUOP-HKUYNNGSSA-N
XLogP2.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384071) is methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is COC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is NMTUGWNEZQWUOP-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-17(12-16-6-4-3-5-7-16)14-26-19(21)13-20(22)25-2/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 389.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).