[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate

C14H20N2O5S — CID 57108020

IUPAC[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)N2NC(C)C)cc1
InChIInChI=1S/C14H20N2O5S/c1-10(2)15-16-12(8-20-14(16)17)9-21-22(18,19)13-6-4-11(3)5-7-13/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyXEGPJINKFTXZGH-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.43
Rot. Bonds6

About [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate

[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 57108020) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID57108020
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)N2NC(C)C)cc1
InChIInChI=1S/C14H20N2O5S/c1-10(2)15-16-12(8-20-14(16)17)9-21-22(18,19)13-6-4-11(3)5-7-13/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyXEGPJINKFTXZGH-UHFFFAOYSA-N
XLogP1.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
[(3S)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121397206
[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121405173

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate (CID 57108020) is [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(=O)N2NC(C)C)cc1.
What is the InChIKey of [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XEGPJINKFTXZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10(2)15-16-12(8-20-14(16)17)9-21-22(18,19)13-6-4-11(3)5-7-13/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate?
[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57108020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).