(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol

C15H23NO3S — CID 118627479

IUPAC(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol
SMILESCS(=O)(=O)c1cccc(CCC[C@H]2CCNC[C@@H]2O)c1
InChIInChI=1S/C15H23NO3S/c1-20(18,19)14-7-3-5-12(10-14)4-2-6-13-8-9-16-11-15(13)17/h3,5,7,10,13,15-17H,2,4,6,8-9,11H2,1H3/t13-,15-/m0/s1
InChIKeyYIRWBVGSMZWNHD-ZFWWWQNUSA-N
MW297.42 g/mol
LogP1.38
Rot. Bonds5

About (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol

(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol (PubChem CID 118627479) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol
PubChem CID118627479
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol
SMILESCS(=O)(=O)c1cccc(CCC[C@H]2CCNC[C@@H]2O)c1
InChIInChI=1S/C15H23NO3S/c1-20(18,19)14-7-3-5-12(10-14)4-2-6-13-8-9-16-11-15(13)17/h3,5,7,10,13,15-17H,2,4,6,8-9,11H2,1H3/t13-,15-/m0/s1
InChIKeyYIRWBVGSMZWNHD-ZFWWWQNUSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol (CID 118627479) is (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol is CS(=O)(=O)c1cccc(CCC[C@H]2CCNC[C@@H]2O)c1.
What is the InChIKey of (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol?
The InChIKey is YIRWBVGSMZWNHD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-20(18,19)14-7-3-5-12(10-14)4-2-6-13-8-9-16-11-15(13)17/h3,5,7,10,13,15-17H,2,4,6,8-9,11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol?
(3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol has a molecular weight of 297.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-(3-methylsulfonylphenyl)propyl]piperidin-3-ol is sourced from PubChem (CID 118627479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).