(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine

C25H25NO2S — CID 15422060

IUPAC(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
SMILESC=C(c1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO2S/c1-19-13-15-24(16-14-19)29(27,28)26-23(17-21-9-5-3-6-10-21)18-25(26)20(2)22-11-7-4-8-12-22/h3-16,23,25H,2,17-18H2,1H3/t23-,25-/m0/s1
InChIKeyHFBODVLXMNSBBA-ZCYQVOJMSA-N
MW403.55 g/mol
LogP5.08
Rot. Bonds6

About (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine

(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine (PubChem CID 15422060) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
PubChem CID15422060
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
SMILESC=C(c1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO2S/c1-19-13-15-24(16-14-19)29(27,28)26-23(17-21-9-5-3-6-10-21)18-25(26)20(2)22-11-7-4-8-12-22/h3-16,23,25H,2,17-18H2,1H3/t23-,25-/m0/s1
InChIKeyHFBODVLXMNSBBA-ZCYQVOJMSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11058403
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
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
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11003510

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine?
The IUPAC name of (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine (CID 15422060) is (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine.
What is the SMILES notation for (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine?
The canonical SMILES for (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine is C=C(c1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine?
The InChIKey is HFBODVLXMNSBBA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-19-13-15-24(16-14-19)29(27,28)26-23(17-21-9-5-3-6-10-21)18-25(26)20(2)22-11-7-4-8-12-22/h3-16,23,25H,2,17-18H2,1H3/t23-,25-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine?
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine has a molecular weight of 403.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine is sourced from PubChem (CID 15422060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).