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

C22H27NO5S — CID 53384063

IUPACbenzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)20-15-27-21(13-22(24)28-14-18-7-5-4-6-8-18)23(20)29(25,26)19-11-9-17(3)10-12-19/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyABJKYLFMECAGML-RTWAWAEBSA-N
MW417.53 g/mol
LogP3.50
Rot. Bonds7

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

benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384063) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384063
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namebenzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)20-15-27-21(13-22(24)28-14-18-7-5-4-6-8-18)23(20)29(25,26)19-11-9-17(3)10-12-19/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyABJKYLFMECAGML-RTWAWAEBSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate (CID 53384063) is benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is ABJKYLFMECAGML-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)20-15-27-21(13-22(24)28-14-18-7-5-4-6-8-18)23(20)29(25,26)19-11-9-17(3)10-12-19/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 417.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).