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

C14H19NO4S — CID 53382885

IUPAC1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20(17,18)15-11(2)9-19-14(15)8-12(3)16/h4-7,11,14H,8-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyAGJYMNHCWKXFHJ-FZMZJTMJSA-N
MW297.38 g/mol
LogP1.71
Rot. Bonds4

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

1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (PubChem CID 53382885) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
PubChem CID53382885
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20(17,18)15-11(2)9-19-14(15)8-12(3)16/h4-7,11,14H,8-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyAGJYMNHCWKXFHJ-FZMZJTMJSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (CID 53382885) is 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The InChIKey is AGJYMNHCWKXFHJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-4-6-13(7-5-10)20(17,18)15-11(2)9-19-14(15)8-12(3)16/h4-7,11,14H,8-9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one has a molecular weight of 297.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53382885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).