1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol

C14H19BrClNO3S — CID 115566596

IUPAC1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
SMILESCS(=O)(=O)N1CCCC(CC(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H19BrClNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-13(16)12(15)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3
InChIKeyZZOWNYYNNZABQF-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol

1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol (PubChem CID 115566596) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
PubChem CID115566596
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
SMILESCS(=O)(=O)N1CCCC(CC(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H19BrClNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-13(16)12(15)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3
InChIKeyZZOWNYYNNZABQF-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609528
1-(2,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011096
1-(5-chlorofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 106693883
2-(1-methylsulfonylpiperidin-3-yl)-1-pyridazin-4-ylethanol
CID 105113315
1-(4-chlorothiophen-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609288
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
1-(furan-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79610493
2-(1-methylsulfonylpiperidin-3-yl)-1-thiophen-2-ylethanol
CID 79612108
1-(2-iodophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115820325
1-(4-fluoro-2-methylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609526
1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
CID 79609797
1-(5-ethylfuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79613154

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol (CID 115566596) is 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol is CS(=O)(=O)N1CCCC(CC(O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The InChIKey is ZZOWNYYNNZABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-13(16)12(15)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol has a molecular weight of 396.73 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol is sourced from PubChem (CID 115566596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).