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

C19H21NO4S — CID 53382890

IUPAC2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-17(11-9-14)25(22,23)20-15(2)13-24-19(20)12-18(21)16-6-4-3-5-7-16/h3-11,15,19H,12-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyGKOHQELCEZELCE-KXBFYZLASA-N
MW359.45 g/mol
LogP3.00
Rot. Bonds5

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

2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone (PubChem CID 53382890) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
PubChem CID53382890
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C)cc1
InChIInChI=1S/C19H21NO4S/c1-14-8-10-17(11-9-14)25(22,23)20-15(2)13-24-19(20)12-18(21)16-6-4-3-5-7-16/h3-11,15,19H,12-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyGKOHQELCEZELCE-KXBFYZLASA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone (CID 53382890) is 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C)cc1.
What is the InChIKey of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The InChIKey is GKOHQELCEZELCE-KXBFYZLASA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-8-10-17(11-9-14)25(22,23)20-15(2)13-24-19(20)12-18(21)16-6-4-3-5-7-16/h3-11,15,19H,12-13H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone has a molecular weight of 359.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 53382890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).