(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol

C15H23NO4S — CID 139089883

IUPAC(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(C)(C)O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-11-4-6-12(7-5-11)21(19,20)16-9-8-14(17)13(10-16)15(2,3)18/h4-7,13-14,17-18H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyXJUDSOYWWCTYHA-UONOGXRCSA-N
MW313.42 g/mol
LogP1.14
Rot. Bonds3

About (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol

(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol (PubChem CID 139089883) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
PubChem CID139089883
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(C)(C)O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-11-4-6-12(7-5-11)21(19,20)16-9-8-14(17)13(10-16)15(2,3)18/h4-7,13-14,17-18H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyXJUDSOYWWCTYHA-UONOGXRCSA-N
XLogP1.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
N-[4-chloro-1-(4-methylphenyl)sulfonylpiperidin-3-ylidene]hydroxylamine
CID 78091242

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol (CID 139089883) is (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol is Cc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(C)(C)O)C2)cc1.
What is the InChIKey of (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The InChIKey is XJUDSOYWWCTYHA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11-4-6-12(7-5-11)21(19,20)16-9-8-14(17)13(10-16)15(2,3)18/h4-7,13-14,17-18H,8-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol has a molecular weight of 313.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 139089883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).