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

C20H23NO6S — CID 53384082

IUPACbenzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)CO[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-9-18(10-8-15)28(24,25)21-17(12-22)14-26-19(21)11-20(23)27-13-16-5-3-2-4-6-16/h2-10,17,19,22H,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyCKBSMXPJZIKUBY-HKUYNNGSSA-N
MW405.47 g/mol
LogP1.84
Rot. Bonds7

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

benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384082) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384082
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namebenzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)CO[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-9-18(10-8-15)28(24,25)21-17(12-22)14-26-19(21)11-20(23)27-13-16-5-3-2-4-6-16/h2-10,17,19,22H,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyCKBSMXPJZIKUBY-HKUYNNGSSA-N
XLogP1.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384082) is benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is Cc1ccc(S(=O)(=O)N2[C@@H](CO)CO[C@H]2CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is CKBSMXPJZIKUBY-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-15-7-9-18(10-8-15)28(24,25)21-17(12-22)14-26-19(21)11-20(23)27-13-16-5-3-2-4-6-16/h2-10,17,19,22H,11-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 405.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).