1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one

C19H29NO3S — CID 90590148

IUPAC1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H29NO3S/c1-16(2)15-24(22,23)18-11-13-20(14-12-18)19(21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
InChIKeyOVTQGTZBVWEPOL-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.07
Rot. Bonds7

About 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one

1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 90590148) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID90590148
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H29NO3S/c1-16(2)15-24(22,23)18-11-13-20(14-12-18)19(21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
InChIKeyOVTQGTZBVWEPOL-UHFFFAOYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90590163
(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 90589981
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 90590567
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95874166
1-(4-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butan-1-one
CID 109378494
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119764304
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one (CID 90590148) is 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is OVTQGTZBVWEPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-16(2)15-24(22,23)18-11-13-20(14-12-18)19(21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one?
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 351.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 90590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).