(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

C15H21NO4S — CID 43421223

IUPAC(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCCCC1CO
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)14-9-4-3-8-13(14)15(18)16-10-6-5-7-12(16)11-17/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3
InChIKeyASPBJMPHKLXCOL-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.47
Rot. Bonds4

About (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 43421223) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID43421223
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCCCC1CO
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)14-9-4-3-8-13(14)15(18)16-10-6-5-7-12(16)11-17/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3
InChIKeyASPBJMPHKLXCOL-UHFFFAOYSA-N
XLogP1.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
2-(2-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 43266727
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 43421223) is (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCCCC1CO.
What is the InChIKey of (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is ASPBJMPHKLXCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-21(19,20)14-9-4-3-8-13(14)15(18)16-10-6-5-7-12(16)11-17/h3-4,8-9,12,17H,2,5-7,10-11H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 311.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43421223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).