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

C19H19Cl2NO4S — CID 53382886

IUPAC1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C)cc1
InChIInChI=1S/C19H19Cl2NO4S/c1-12-3-6-15(7-4-12)27(24,25)22-13(2)11-26-19(22)10-18(23)14-5-8-16(20)17(21)9-14/h3-9,13,19H,10-11H2,1-2H3/t13-,19-/m0/s1
InChIKeyNYNRQPHOSVNURU-DJJJIMSYSA-N
MW428.34 g/mol
LogP4.31
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone (PubChem CID 53382886) has the molecular formula C19H19Cl2NO4S and a molecular weight of 428.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone
PubChem CID53382886
Molecular FormulaC19H19Cl2NO4S
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC Name1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C)cc1
InChIInChI=1S/C19H19Cl2NO4S/c1-12-3-6-15(7-4-12)27(24,25)22-13(2)11-26-19(22)10-18(23)14-5-8-16(20)17(21)9-14/h3-9,13,19H,10-11H2,1-2H3/t13-,19-/m0/s1
InChIKeyNYNRQPHOSVNURU-DJJJIMSYSA-N
XLogP4.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone (CID 53382886) is 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone?
The InChIKey is NYNRQPHOSVNURU-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S/c1-12-3-6-15(7-4-12)27(24,25)22-13(2)11-26-19(22)10-18(23)14-5-8-16(20)17(21)9-14/h3-9,13,19H,10-11H2,1-2H3/t13-,19-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone?
1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone has a molecular weight of 428.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone is sourced from PubChem (CID 53382886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).