(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine

C20H23NO3S — CID 102266547

IUPAC(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C20H23NO3S/c1-3-19-14-21(25(22,23)20-11-9-16(2)10-12-20)18(15-24-19)13-17-7-5-4-6-8-17/h3-12,18-19H,1,13-15H2,2H3/t18-,19-/m0/s1
InChIKeyURKJNDBJCUFYHZ-OALUTQOASA-N
MW357.48 g/mol
LogP3.18
Rot. Bonds5

About (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine

(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine (PubChem CID 102266547) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
PubChem CID102266547
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C20H23NO3S/c1-3-19-14-21(25(22,23)20-11-9-16(2)10-12-20)18(15-24-19)13-17-7-5-4-6-8-17/h3-12,18-19H,1,13-15H2,2H3/t18-,19-/m0/s1
InChIKeyURKJNDBJCUFYHZ-OALUTQOASA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
[(2S)-5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 126652448
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102293017
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine?
The IUPAC name of (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine (CID 102266547) is (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine?
The InChIKey is URKJNDBJCUFYHZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-19-14-21(25(22,23)20-11-9-16(2)10-12-20)18(15-24-19)13-17-7-5-4-6-8-17/h3-12,18-19H,1,13-15H2,2H3/t18-,19-/m0/s1.
What are the key properties of (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine?
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine has a molecular weight of 357.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 102266547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).