(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine

C17H18BrNO3S — CID 102196509

IUPAC(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2OC(C)[C@H](Br)C2c2ccccc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-8-10-15(11-9-12)23(20,21)19-17(16(18)13(2)22-19)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13?,16-,17?/m0/s1
InChIKeySXFFYNGXESUIFT-PWZRNIHTSA-N
MW396.31 g/mol
LogP3.82
Rot. Bonds3

About (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine

(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine (PubChem CID 102196509) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine.

Molecular Properties

Compound Name(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
PubChem CID102196509
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2OC(C)[C@H](Br)C2c2ccccc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-8-10-15(11-9-12)23(20,21)19-17(16(18)13(2)22-19)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13?,16-,17?/m0/s1
InChIKeySXFFYNGXESUIFT-PWZRNIHTSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386

Frequently Asked Questions

What is the IUPAC name of (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine?
The IUPAC name of (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine (CID 102196509) is (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine.
What is the SMILES notation for (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine?
The canonical SMILES for (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine is Cc1ccc(S(=O)(=O)N2OC(C)[C@H](Br)C2c2ccccc2)cc1.
What is the InChIKey of (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine?
The InChIKey is SXFFYNGXESUIFT-PWZRNIHTSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12-8-10-15(11-9-12)23(20,21)19-17(16(18)13(2)22-19)14-6-4-3-5-7-14/h3-11,13,16-17H,1-2H3/t13?,16-,17?/m0/s1.
What are the key properties of (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine?
(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine has a molecular weight of 396.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine is sourced from PubChem (CID 102196509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).