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

C14H19NO5S — CID 53384083

IUPAC1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-3-5-13(6-4-10)21(18,19)15-12(8-16)9-20-14(15)7-11(2)17/h3-6,12,14,16H,7-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyFOGMLARNZDEUKH-JSGCOSHPSA-N
MW313.38 g/mol
LogP0.68
Rot. Bonds5

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

1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (PubChem CID 53384083) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
PubChem CID53384083
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-3-5-13(6-4-10)21(18,19)15-12(8-16)9-20-14(15)7-11(2)17/h3-6,12,14,16H,7-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyFOGMLARNZDEUKH-JSGCOSHPSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (CID 53384083) is 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The InChIKey is FOGMLARNZDEUKH-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-3-5-13(6-4-10)21(18,19)15-12(8-16)9-20-14(15)7-11(2)17/h3-6,12,14,16H,7-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one has a molecular weight of 313.38 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53384083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).