(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol

C21H26ClNO4S — CID 164906128

IUPAC(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol
SMILESCS(=O)(=O)c1ccc(OC[C@H]2CN(CCc3cccc(Cl)c3)CC[C@H]2O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-7-5-19(6-8-20)27-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3/t17-,21-/m1/s1
InChIKeyRBUCOGNHENOINF-DYESRHJHSA-N
MW423.96 g/mol
LogP3.05
Rot. Bonds7

About (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol

(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol (PubChem CID 164906128) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol
PubChem CID164906128
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol
SMILESCS(=O)(=O)c1ccc(OC[C@H]2CN(CCc3cccc(Cl)c3)CC[C@H]2O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-7-5-19(6-8-20)27-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3/t17-,21-/m1/s1
InChIKeyRBUCOGNHENOINF-DYESRHJHSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol?
The IUPAC name of (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol (CID 164906128) is (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol is CS(=O)(=O)c1ccc(OC[C@H]2CN(CCc3cccc(Cl)c3)CC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol?
The InChIKey is RBUCOGNHENOINF-DYESRHJHSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-28(25,26)20-7-5-19(6-8-20)27-15-17-14-23(12-10-21(17)24)11-9-16-3-2-4-18(22)13-16/h2-8,13,17,21,24H,9-12,14-15H2,1H3/t17-,21-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol?
(3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol has a molecular weight of 423.96 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidin-4-ol is sourced from PubChem (CID 164906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).