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

C23H23NO4S — CID 53382889

IUPAC2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-10-12-19(13-11-16)29(26,27)24-17(2)15-28-23(24)14-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,17,23H,14-15H2,1-2H3/t17-,23-/m0/s1
InChIKeyVIJGVVVJHGKGLO-SBUREZEXSA-N
MW409.51 g/mol
LogP4.16
Rot. Bonds5

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

2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone (PubChem CID 53382889) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
PubChem CID53382889
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-10-12-19(13-11-16)29(26,27)24-17(2)15-28-23(24)14-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,17,23H,14-15H2,1-2H3/t17-,23-/m0/s1
InChIKeyVIJGVVVJHGKGLO-SBUREZEXSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.16
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-naphthalen-1-ylethanone?
The IUPAC name of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone (CID 53382889) is 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)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-naphthalen-1-ylethanone?
The InChIKey is VIJGVVVJHGKGLO-SBUREZEXSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-10-12-19(13-11-16)29(26,27)24-17(2)15-28-23(24)14-22(25)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,17,23H,14-15H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone has a molecular weight of 409.51 g/mol, XLogP of 4.16, 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-naphthalen-1-ylethanone is sourced from PubChem (CID 53382889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).