[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone

C20H22FNO3S — CID 42527568

IUPAC[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C20H22FNO3S/c1-2-26(24,25)22-12-6-9-17(14-22)20(23)16-10-11-18(19(21)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3/t17-/m0/s1
InChIKeyRYERUMBYPAOFAP-KRWDZBQOSA-N
MW375.47 g/mol
LogP3.74
Rot. Bonds5

About [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone

[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone (PubChem CID 42527568) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
PubChem CID42527568
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C20H22FNO3S/c1-2-26(24,25)22-12-6-9-17(14-22)20(23)16-10-11-18(19(21)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3/t17-/m0/s1
InChIKeyRYERUMBYPAOFAP-KRWDZBQOSA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinesulfonamide
CID 16187917
3-[(2-fluorobiphenyl-4-yl)carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 16189556
1-(4-Fluorophenyl)-3-(4-phenylpiperidin-1-yl)propan-1-one
CID 214212
[1-(Propane-1-sulfonyl)-piperidin-4-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 647008
3-(4-biphenylylcarbonyl)-N,N-dimethyl-1-piperidinesulfonamide
CID 16187924
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
8a-benzyl-2-(butylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442907
1-Methanesulfonyl-3-(4-trifluoromethyl-benzoyl)-piperidin-4-one
CID 66927372
[1-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 2741116

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone?
The IUPAC name of [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone (CID 42527568) is [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone.
What is the SMILES notation for [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone?
The canonical SMILES for [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone is CCS(=O)(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1.
What is the InChIKey of [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone?
The InChIKey is RYERUMBYPAOFAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-2-26(24,25)22-12-6-9-17(14-22)20(23)16-10-11-18(19(21)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone?
[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone has a molecular weight of 375.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone is sourced from PubChem (CID 42527568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).