(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol

C22H27NO3S — CID 11589111

IUPAC(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
SMILESC=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H27NO3S/c1-16(2)21-15-23(27(25,26)20-11-9-17(3)10-12-20)19(14-22(21)24)13-18-7-5-4-6-8-18/h4-12,19,21-22,24H,1,13-15H2,2-3H3/t19-,21+,22-/m0/s1
InChIKeyHYFVEUGYDDLILP-NNWRFLSQSA-N
MW385.53 g/mol
LogP3.55
Rot. Bonds5

About (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol

(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol (PubChem CID 11589111) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
PubChem CID11589111
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
SMILESC=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H27NO3S/c1-16(2)21-15-23(27(25,26)20-11-9-17(3)10-12-20)19(14-22(21)24)13-18-7-5-4-6-8-18/h4-12,19,21-22,24H,1,13-15H2,2-3H3/t19-,21+,22-/m0/s1
InChIKeyHYFVEUGYDDLILP-NNWRFLSQSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
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CID 15422060
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol?
The IUPAC name of (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol (CID 11589111) is (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol.
What is the SMILES notation for (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol?
The canonical SMILES for (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol is C=C(C)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol?
The InChIKey is HYFVEUGYDDLILP-NNWRFLSQSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16(2)21-15-23(27(25,26)20-11-9-17(3)10-12-20)19(14-22(21)24)13-18-7-5-4-6-8-18/h4-12,19,21-22,24H,1,13-15H2,2-3H3/t19-,21+,22-/m0/s1.
What are the key properties of (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol?
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol has a molecular weight of 385.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol is sourced from PubChem (CID 11589111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).