(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol

C19H23NO4S — CID 141152631

IUPAC(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccccc3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-7-9-17(10-8-14)25(23,24)20-11-16(13-21)19(18(22)12-20)15-5-3-2-4-6-15/h2-10,16,18-19,21-22H,11-13H2,1H3/t16-,18-,19-/m1/s1
InChIKeyQFIKZLHIIONGTJ-BHIYHBOVSA-N
MW361.46 g/mol
LogP1.75
Rot. Bonds4

About (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol

(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol (PubChem CID 141152631) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
PubChem CID141152631
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccccc3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23NO4S/c1-14-7-9-17(10-8-14)25(23,24)20-11-16(13-21)19(18(22)12-20)15-5-3-2-4-6-15/h2-10,16,18-19,21-22H,11-13H2,1H3/t16-,18-,19-/m1/s1
InChIKeyQFIKZLHIIONGTJ-BHIYHBOVSA-N
XLogP1.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(3R,4R,5S)-4-[4-[(4R)-4-methoxypentoxy]phenyl]-1-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)piperidin-3-ol
CID 68832341
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol?
The IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol (CID 141152631) is (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol is Cc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccccc3)[C@H](O)C2)cc1.
What is the InChIKey of (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol?
The InChIKey is QFIKZLHIIONGTJ-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-7-9-17(10-8-14)25(23,24)20-11-16(13-21)19(18(22)12-20)15-5-3-2-4-6-15/h2-10,16,18-19,21-22H,11-13H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol?
(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol has a molecular weight of 361.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol is sourced from PubChem (CID 141152631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).