(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

C15H18BrNO4S — CID 139191972

IUPAC(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC/C=C(\C)[C@@H]1[C@@H](Br)COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18BrNO4S/c1-4-11(3)14-13(16)9-21-15(18)17(14)22(19,20)12-7-5-10(2)6-8-12/h4-8,13-14H,9H2,1-3H3/b11-4+/t13-,14+/m0/s1
InChIKeyPUHROWXCNBXMPW-FSOHGINDSA-N
MW388.28 g/mol
LogP3.23
Rot. Bonds3

About (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (PubChem CID 139191972) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
PubChem CID139191972
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC/C=C(\C)[C@@H]1[C@@H](Br)COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18BrNO4S/c1-4-11(3)14-13(16)9-21-15(18)17(14)22(19,20)12-7-5-10(2)6-8-12/h4-8,13-14H,9H2,1-3H3/b11-4+/t13-,14+/m0/s1
InChIKeyPUHROWXCNBXMPW-FSOHGINDSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114064
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 13314202
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The IUPAC name of (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (CID 139191972) is (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is C/C=C(\C)[C@@H]1[C@@H](Br)COC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The InChIKey is PUHROWXCNBXMPW-FSOHGINDSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-4-11(3)14-13(16)9-21-15(18)17(14)22(19,20)12-7-5-10(2)6-8-12/h4-8,13-14H,9H2,1-3H3/b11-4+/t13-,14+/m0/s1.
What are the key properties of (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one has a molecular weight of 388.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is sourced from PubChem (CID 139191972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).