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

C20H23NO4S — CID 53384074

IUPAC1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15-8-10-19(11-9-15)26(23,24)21-18(13-17-6-4-3-5-7-17)14-25-20(21)12-16(2)22/h3-11,18,20H,12-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyJRZKACXCEHQBGL-ICSRJNTNSA-N
MW373.47 g/mol
LogP2.93
Rot. Bonds6

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

1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (PubChem CID 53384074) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
PubChem CID53384074
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15-8-10-19(11-9-15)26(23,24)21-18(13-17-6-4-3-5-7-17)14-25-20(21)12-16(2)22/h3-11,18,20H,12-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyJRZKACXCEHQBGL-ICSRJNTNSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one with MolForge

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Related Compounds

ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10938584
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(2S,4R)-3-(benzenesulfonyl)-4-benzyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10883894
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one (CID 53384074) is 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
The InChIKey is JRZKACXCEHQBGL-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-8-10-19(11-9-15)26(23,24)21-18(13-17-6-4-3-5-7-17)14-25-20(21)12-16(2)22/h3-11,18,20H,12-14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one?
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one has a molecular weight of 373.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53384074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).