2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

C20H23NO4S — CID 10872429

IUPAC2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)OC[C@H](Cc2ccccc2)N1C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(2)21(17(14-25-20)13-16-9-5-3-6-10-16)19(22)15-26(23,24)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
InChIKeyUQICSIZZEDNLCK-KRWDZBQOSA-N
MW373.47 g/mol
LogP2.67
Rot. Bonds5

About 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (PubChem CID 10872429) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
PubChem CID10872429
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)OC[C@H](Cc2ccccc2)N1C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(2)21(17(14-25-20)13-16-9-5-3-6-10-16)19(22)15-26(23,24)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
InChIKeyUQICSIZZEDNLCK-KRWDZBQOSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
CID 53384098
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10992326
(4R)-3-[(1S)-1-(benzenesulfonyl)ethyl]-4-[(2-bromophenyl)methyl]-1,3-oxazolidin-2-one
CID 155415031
tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25067951
(4S,5R)-3-propionyl-2,2-dimethyl-4-fluoromethyl-5-[4-(methylsulfonyl)phenyl]-1,3-oxazolidine
CID 68470798
(4S)-4-benzyl-3-[(2S,3S)-4,4,4-trifluoro-2-(4-fluorophenyl)sulfonyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 68833303
Tert-butyl 4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 69403680
Tert-butyl 5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69406047
Tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69406289
Tert-butyl 4-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69406292
(4S)-4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69818702
4-[[4-(4-Fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69818705

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone (CID 10872429) is 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is UQICSIZZEDNLCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2)21(17(14-25-20)13-16-9-5-3-6-10-16)19(22)15-26(23,24)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone?
2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 10872429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).