1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one

C27H36FNO4S — CID 22707921

IUPAC1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC(C)(c2cccc(C(O)C(F)S(=O)(=O)c3ccccc3)c2)C(C)C1
InChIInChI=1S/C27H36FNO4S/c1-4-5-7-15-24(30)29-17-16-27(3,20(2)19-29)22-12-10-11-21(18-22)25(31)26(28)34(32,33)23-13-8-6-9-14-23/h6,8-14,18,20,25-26,31H,4-5,7,15-17,19H2,1-3H3
InChIKeyGKVZQZYYKLOVPR-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.20
Rot. Bonds9

About 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one

1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one (PubChem CID 22707921) has the molecular formula C27H36FNO4S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one
PubChem CID22707921
Molecular FormulaC27H36FNO4S
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCC(C)(c2cccc(C(O)C(F)S(=O)(=O)c3ccccc3)c2)C(C)C1
InChIInChI=1S/C27H36FNO4S/c1-4-5-7-15-24(30)29-17-16-27(3,20(2)19-29)22-12-10-11-21(18-22)25(31)26(28)34(32,33)23-13-8-6-9-14-23/h6,8-14,18,20,25-26,31H,4-5,7,15-17,19H2,1-3H3
InChIKeyGKVZQZYYKLOVPR-UHFFFAOYSA-N
XLogP5.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-[3,4-d1-fluorophenyl]-3-hydroxypropyl)-piperidin-4-yl]-N-ethyl-4-methanesulphonylphenylacetamide
CID 18442933
(2S)-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447150
3-Hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447196
(2R)-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447351
(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447388
N-ethyl-N-[1-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 60097794
1-[4-(2-Ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone
CID 158410991
2-Hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 72301640
3-(4-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927653
3-(2-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 134006226
2-(4-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134012438
[(3R)-3-[(4-fluorophenyl)sulfonylmethyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-[hydroxy(methoxy)methyl]cyclohexyl]methanone
CID 147275809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one (CID 22707921) is 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCC(C)(c2cccc(C(O)C(F)S(=O)(=O)c3ccccc3)c2)C(C)C1.
What is the InChIKey of 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one?
The InChIKey is GKVZQZYYKLOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO4S/c1-4-5-7-15-24(30)29-17-16-27(3,20(2)19-29)22-12-10-11-21(18-22)25(31)26(28)34(32,33)23-13-8-6-9-14-23/h6,8-14,18,20,25-26,31H,4-5,7,15-17,19H2,1-3H3.
What are the key properties of 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one?
1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one has a molecular weight of 489.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one is sourced from PubChem (CID 22707921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).