(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine

C13H18BrNO3S — CID 71615202

IUPAC(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine
SMILESCCC[C@@H]1[C@@H](Br)CON1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO3S/c1-3-4-13-12(14)9-18-15(13)19(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWZSCSYCJFMZKSU-QWHCGFSZSA-N
MW348.26 g/mol
LogP2.86
Rot. Bonds4

About (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine

(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine (PubChem CID 71615202) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine
PubChem CID71615202
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine
SMILESCCC[C@@H]1[C@@H](Br)CON1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO3S/c1-3-4-13-12(14)9-18-15(13)19(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWZSCSYCJFMZKSU-QWHCGFSZSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.86
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

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine?
The IUPAC name of (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine (CID 71615202) is (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine.
What is the SMILES notation for (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine?
The canonical SMILES for (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine is CCC[C@@H]1[C@@H](Br)CON1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine?
The InChIKey is WZSCSYCJFMZKSU-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-3-4-13-12(14)9-18-15(13)19(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine?
(3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine has a molecular weight of 348.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-bromo-2-(4-methylphenyl)sulfonyl-3-propyl-1,2-oxazolidine is sourced from PubChem (CID 71615202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).