1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one

C19H29NO3S — CID 147480192

IUPAC1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCCC(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C19H29NO3S/c1-2-3-15-24(22,23)20-14-8-12-18(16-20)19(21)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3
InChIKeyFDMGFDUCYAPGOI-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.42
Rot. Bonds9

About 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one

1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one (PubChem CID 147480192) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one
PubChem CID147480192
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one
SMILESCCCCS(=O)(=O)N1CCCC(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C19H29NO3S/c1-2-3-15-24(22,23)20-14-8-12-18(16-20)19(21)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3
InChIKeyFDMGFDUCYAPGOI-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-Benzylpiperidin-1-yl)carbonyl]-1-(propylsulfonyl)piperidine
CID 3237289
[1-(Propane-1-sulfonyl)-piperidin-4-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 647008
2-(Spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)cyclohexan-1-one
CID 15011336
1-(4-Benzylsulfonylpiperazin-1-yl)-3-cyclopentylpropan-1-one
CID 1096354
8a-benzyl-2-(butylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442907
N-methyl-3-phenyl-N-propylsulfonylpropanamide
CID 71974699
2-((4,4-Dimethyl-3-oxo-1-phenyl-5-(1-piperidinyl)pentyl)thio)ethanesulfonic acid
CID 377752
(4-Fluorophenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1438143
(1-Ethylsulfonylpiperidin-4-yl)-(4-fluorophenyl)methanone
CID 1438147
[1-(Isopropylsulfonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone
CID 45188055
(4-Methylphenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 47065258
2-[1-(2-Phenylethylsulfonyl)piperidin-4-yl]acetamide
CID 53510739

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one (CID 147480192) is 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one is CCCCS(=O)(=O)N1CCCC(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one?
The InChIKey is FDMGFDUCYAPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-2-3-15-24(22,23)20-14-8-12-18(16-20)19(21)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3.
What are the key properties of 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one?
1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one has a molecular weight of 351.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 147480192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).