1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

C19H29NO3S — CID 3053175

IUPAC1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H29NO3S/c1-3-4-14-24(22,23)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyLUZCTXKZFTVYNN-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.57
Rot. Bonds8

About 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (PubChem CID 3053175) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
PubChem CID3053175
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H29NO3S/c1-3-4-14-24(22,23)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyLUZCTXKZFTVYNN-UHFFFAOYSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (CID 3053175) is 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is CCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.
What is the InChIKey of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The InChIKey is LUZCTXKZFTVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-3-4-14-24(22,23)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one has a molecular weight of 351.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3053175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).