(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane

C25H25NO3S — CID 16731482

IUPAC(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)O[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-15-23(16-13-20)30(27,28)26-19-18-24(22-10-6-3-7-11-22)29-25(26)17-14-21-8-4-2-5-9-21/h2-17,24-25H,18-19H2,1H3/b17-14+/t24-,25+/m1/s1
InChIKeyCMBMIJUCEJLPMR-APVBZNQZSA-N
MW419.55 g/mol
LogP5.19
Rot. Bonds5

About (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane

(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane (PubChem CID 16731482) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane.

Molecular Properties

Compound Name(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
PubChem CID16731482
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)O[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-15-23(16-13-20)30(27,28)26-19-18-24(22-10-6-3-7-11-22)29-25(26)17-14-21-8-4-2-5-9-21/h2-17,24-25H,18-19H2,1H3/b17-14+/t24-,25+/m1/s1
InChIKeyCMBMIJUCEJLPMR-APVBZNQZSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
CID 102081459
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane?
The IUPAC name of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane (CID 16731482) is (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane.
What is the SMILES notation for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane?
The canonical SMILES for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane is Cc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)O[C@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane?
The InChIKey is CMBMIJUCEJLPMR-APVBZNQZSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-20-12-15-23(16-13-20)30(27,28)26-19-18-24(22-10-6-3-7-11-22)29-25(26)17-14-21-8-4-2-5-9-21/h2-17,24-25H,18-19H2,1H3/b17-14+/t24-,25+/m1/s1.
What are the key properties of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane?
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane has a molecular weight of 419.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane is sourced from PubChem (CID 16731482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).