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

C19H30ClNO3S — CID 3053174

IUPAC1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C19H29NO3S.ClH/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;1H
InChIKeyZYSAARXGBOYLAT-UHFFFAOYSA-N
MW387.97 g/mol
LogP3.99
Rot. Bonds8

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

1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3053174) has the molecular formula C19H30ClNO3S and a molecular weight of 387.97 g/mol. Its IUPAC name is 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3053174
Molecular FormulaC19H30ClNO3S
Molecular Weight387.97 g/mol
Exact Mass387.16
IUPAC Name1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C19H29NO3S.ClH/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;1H
InChIKeyZYSAARXGBOYLAT-UHFFFAOYSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.97
LogP ≤ 53.99
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;hydrochloride?
The IUPAC name of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3053174) is 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride is CCCCS(=O)(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl.
What is the InChIKey of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is ZYSAARXGBOYLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S.ClH/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;1H.
What are the key properties of 1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 387.97 g/mol, XLogP of 3.99, 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;hydrochloride is sourced from PubChem (CID 3053174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).