(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol

C13H18BrNO3S — CID 134969278

IUPAC(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol
SMILESO=S(=O)([C@@H](Br)[C@H](O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C13H18BrNO3S/c14-13(12(16)11-7-3-1-4-8-11)19(17,18)15-9-5-2-6-10-15/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2/t12-,13-/m1/s1
InChIKeyXQNKNPZCSWCEDE-CHWSQXEVSA-N
MW348.26 g/mol
LogP2.26
Rot. Bonds4

About (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol

(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol (PubChem CID 134969278) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol.

Molecular Properties

Compound Name(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol
PubChem CID134969278
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol
SMILESO=S(=O)([C@@H](Br)[C@H](O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C13H18BrNO3S/c14-13(12(16)11-7-3-1-4-8-11)19(17,18)15-9-5-2-6-10-15/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2/t12-,13-/m1/s1
InChIKeyXQNKNPZCSWCEDE-CHWSQXEVSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol?
The IUPAC name of (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol (CID 134969278) is (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol.
What is the SMILES notation for (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol?
The canonical SMILES for (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol is O=S(=O)([C@@H](Br)[C@H](O)c1ccccc1)N1CCCCC1.
What is the InChIKey of (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol?
The InChIKey is XQNKNPZCSWCEDE-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-13(12(16)11-7-3-1-4-8-11)19(17,18)15-9-5-2-6-10-15/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2/t12-,13-/m1/s1.
What are the key properties of (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol?
(1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol has a molecular weight of 348.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-bromo-1-phenyl-2-piperidin-1-ylsulfonylethanol is sourced from PubChem (CID 134969278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).