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

C20H23NO5S — CID 53382884

IUPACbenzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-16(2)13-25-19(21)12-20(22)26-14-17-6-4-3-5-7-17/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyYPEJADULRJGHSG-LPHOPBHVSA-N
MW389.47 g/mol
LogP2.86
Rot. Bonds6

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

benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53382884) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53382884
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namebenzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-16(2)13-25-19(21)12-20(22)26-14-17-6-4-3-5-7-17/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyYPEJADULRJGHSG-LPHOPBHVSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53382884) is benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C)cc1.
What is the InChIKey of benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is YPEJADULRJGHSG-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(23,24)21-16(2)13-25-19(21)12-20(22)26-14-17-6-4-3-5-7-17/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 389.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53382884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).