4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H24FNO3S — CID 11058213

IUPAC4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3S/c22-18-10-8-17(9-11-18)21(24)7-4-14-23-15-12-20(13-16-23)27(25,26)19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-16H2
InChIKeyPNYKTOLTLVTHTA-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.73
Rot. Bonds7

About 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 11058213) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID11058213
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3S/c22-18-10-8-17(9-11-18)21(24)7-4-14-23-15-12-20(13-16-23)27(25,26)19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-16H2
InChIKeyPNYKTOLTLVTHTA-UHFFFAOYSA-N
XLogP3.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid
CID 87613951
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739839
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 11058213) is 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is PNYKTOLTLVTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c22-18-10-8-17(9-11-18)21(24)7-4-14-23-15-12-20(13-16-23)27(25,26)19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-16H2.
What are the key properties of 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 389.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 11058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).