(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

C19H18BrNO4S — CID 146169072

IUPAC(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC=C[C@@H]1C[C@@H](c2ccccc2Br)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18BrNO4S/c1-3-14-12-18(16-6-4-5-7-17(16)20)25-19(22)21(14)26(23,24)15-10-8-13(2)9-11-15/h3-11,14,18H,1,12H2,2H3/t14-,18+/m1/s1
InChIKeyWPQBPYALZHMFCY-KDOFPFPSSA-N
MW436.33 g/mol
LogP4.58
Rot. Bonds4

About (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (PubChem CID 146169072) has the molecular formula C19H18BrNO4S and a molecular weight of 436.33 g/mol. Its IUPAC name is (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
PubChem CID146169072
Molecular FormulaC19H18BrNO4S
Molecular Weight436.33 g/mol
Exact Mass435.01
IUPAC Name(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC=C[C@@H]1C[C@@H](c2ccccc2Br)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18BrNO4S/c1-3-14-12-18(16-6-4-5-7-17(16)20)25-19(22)21(14)26(23,24)15-10-8-13(2)9-11-15/h3-11,14,18H,1,12H2,2H3/t14-,18+/m1/s1
InChIKeyWPQBPYALZHMFCY-KDOFPFPSSA-N
XLogP4.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (CID 146169072) is (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is C=C[C@@H]1C[C@@H](c2ccccc2Br)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The InChIKey is WPQBPYALZHMFCY-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H18BrNO4S/c1-3-14-12-18(16-6-4-5-7-17(16)20)25-19(22)21(14)26(23,24)15-10-8-13(2)9-11-15/h3-11,14,18H,1,12H2,2H3/t14-,18+/m1/s1.
What are the key properties of (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
(4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one has a molecular weight of 436.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(2-bromophenyl)-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is sourced from PubChem (CID 146169072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).