1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol

C21H26ClNO4S — CID 164906122

IUPAC1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CCCN(CC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-15-16-4-3-11-23(13-16)14-21(24)17-5-2-6-18(22)12-17/h2,5-10,12,16,21,24H,3-4,11,13-15H2,1H3/t16-,21?/m1/s1
InChIKeyBUUMACOJSRQRIS-UJONTBEJSA-N
MW423.96 g/mol
LogP3.57
Rot. Bonds7

About 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol

1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol (PubChem CID 164906122) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol
PubChem CID164906122
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CCCN(CC(O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-15-16-4-3-11-23(13-16)14-21(24)17-5-2-6-18(22)12-17/h2,5-10,12,16,21,24H,3-4,11,13-15H2,1H3/t16-,21?/m1/s1
InChIKeyBUUMACOJSRQRIS-UJONTBEJSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol (CID 164906122) is 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol is CS(=O)(=O)c1ccc(OC[C@@H]2CCCN(CC(O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol?
The InChIKey is BUUMACOJSRQRIS-UJONTBEJSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-28(25,26)20-9-7-19(8-10-20)27-15-16-4-3-11-23(13-16)14-21(24)17-5-2-6-18(22)12-17/h2,5-10,12,16,21,24H,3-4,11,13-15H2,1H3/t16-,21?/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol?
1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol has a molecular weight of 423.96 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(3R)-3-[(4-methylsulfonylphenoxy)methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 164906122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).