(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine

C19H21NO2S — CID 134926510

IUPAC(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
SMILESC=C[C@@H]1[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO2S/c1-3-19-17(13-16-7-5-4-6-8-16)14-20(19)23(21,22)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-,19-/m1/s1
InChIKeyPSCPYEXBUMLCQR-IEBWSBKVSA-N
MW327.45 g/mol
LogP3.41
Rot. Bonds5

About (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine

(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine (PubChem CID 134926510) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
PubChem CID134926510
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
SMILESC=C[C@@H]1[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO2S/c1-3-19-17(13-16-7-5-4-6-8-16)14-20(19)23(21,22)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-,19-/m1/s1
InChIKeyPSCPYEXBUMLCQR-IEBWSBKVSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine?
The IUPAC name of (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine (CID 134926510) is (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine.
What is the SMILES notation for (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine?
The canonical SMILES for (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine is C=C[C@@H]1[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine?
The InChIKey is PSCPYEXBUMLCQR-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-3-19-17(13-16-7-5-4-6-8-16)14-20(19)23(21,22)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-,19-/m1/s1.
What are the key properties of (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine?
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine has a molecular weight of 327.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine is sourced from PubChem (CID 134926510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).