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

C26H27NO5S — CID 53384073

IUPACbenzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(29,30)27-23(16-21-8-4-2-5-9-21)19-31-25(27)17-26(28)32-18-22-10-6-3-7-11-22/h2-15,23,25H,16-19H2,1H3/t23-,25-/m0/s1
InChIKeyVNETXRFZEJPRRC-ZCYQVOJMSA-N
MW465.57 g/mol
LogP4.09
Rot. Bonds8

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

benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384073) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384073
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namebenzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(29,30)27-23(16-21-8-4-2-5-9-21)19-31-25(27)17-26(28)32-18-22-10-6-3-7-11-22/h2-15,23,25H,16-19H2,1H3/t23-,25-/m0/s1
InChIKeyVNETXRFZEJPRRC-ZCYQVOJMSA-N
XLogP4.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(2S,4S)-4-benzyl-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-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384073) is benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is VNETXRFZEJPRRC-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(29,30)27-23(16-21-8-4-2-5-9-21)19-31-25(27)17-26(28)32-18-22-10-6-3-7-11-22/h2-15,23,25H,16-19H2,1H3/t23-,25-/m0/s1.
What are the key properties of benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 465.57 g/mol, XLogP of 4.09, 8 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-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).