[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone

C21H25NO4S — CID 67613437

IUPAC[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C(C)C2CN(C(=O)c3ccccc3)CCC2O)cc1
InChIInChI=1S/C21H25NO4S/c1-15-8-10-18(11-9-15)27(25,26)16(2)19-14-22(13-12-20(19)23)21(24)17-6-4-3-5-7-17/h3-11,16,19-20,23H,12-14H2,1-2H3
InChIKeyCEBXYRUFJQECAD-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.68
Rot. Bonds4

About [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone

[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone (PubChem CID 67613437) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone
PubChem CID67613437
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C(C)C2CN(C(=O)c3ccccc3)CCC2O)cc1
InChIInChI=1S/C21H25NO4S/c1-15-8-10-18(11-9-15)27(25,26)16(2)19-14-22(13-12-20(19)23)21(24)17-6-4-3-5-7-17/h3-11,16,19-20,23H,12-14H2,1-2H3
InChIKeyCEBXYRUFJQECAD-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110661953
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
4-benzoyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110364713
[3-[(R)-hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-phenylmethanone
CID 146542038
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone (CID 67613437) is [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)C(C)C2CN(C(=O)c3ccccc3)CCC2O)cc1.
What is the InChIKey of [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is CEBXYRUFJQECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-8-10-18(11-9-15)27(25,26)16(2)19-14-22(13-12-20(19)23)21(24)17-6-4-3-5-7-17/h3-11,16,19-20,23H,12-14H2,1-2H3.
What are the key properties of [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone?
[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 387.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67613437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).