(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C22H27NO4S — CID 10971416

IUPAC(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)C[C@@H](N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-16(2)15-19(28(25,26)18-13-9-6-10-14-18)23-20(17-11-7-5-8-12-17)22(3,4)27-21(23)24/h5-14,16,19-20H,15H2,1-4H3/t19-,20+/m0/s1
InChIKeyMUDLVLJHKYCOAX-VQTJNVASSA-N
MW401.53 g/mol
LogP4.80
Rot. Bonds6

About (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10971416) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10971416
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)C[C@@H](N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO4S/c1-16(2)15-19(28(25,26)18-13-9-6-10-14-18)23-20(17-11-7-5-8-12-17)22(3,4)27-21(23)24/h5-14,16,19-20H,15H2,1-4H3/t19-,20+/m0/s1
InChIKeyMUDLVLJHKYCOAX-VQTJNVASSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-methyl-1,3-oxazolidin-2-one
CID 58378786
Tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69406289
tert-butyl (4S,5S)-5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70313806
Tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91365612
tert-butyl (4S)-4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140475624
(4R)-3-[1-(benzenesulfonyl)ethyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 12158425
(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102052906
(4R)-3-[1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881751
(4R)-3-[1-(benzenesulfonyl)propyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881815
(4R)-3-[benzenesulfonyl(phenyl)methyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881892
(4R)-3-[1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881893
(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134882002

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 10971416) is (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC(C)C[C@@H](N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MUDLVLJHKYCOAX-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16(2)15-19(28(25,26)18-13-9-6-10-14-18)23-20(17-11-7-5-8-12-17)22(3,4)27-21(23)24/h5-14,16,19-20H,15H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 401.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10971416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).