1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride

C21H26ClNO3S — CID 3053178

IUPAC1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-17(16-22-14-6-3-7-15-22)21(23)18-10-12-20(13-11-18)26(24,25)19-8-4-2-5-9-19;/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3;1H
InChIKeyMACMERPGOXQJBH-UHFFFAOYSA-N
MW407.96 g/mol
LogP4.25
Rot. Bonds6

About 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride

1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3053178) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3053178
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCC1)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-17(16-22-14-6-3-7-15-22)21(23)18-10-12-20(13-11-18)26(24,25)19-8-4-2-5-9-19;/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3;1H
InChIKeyMACMERPGOXQJBH-UHFFFAOYSA-N
XLogP4.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3053178) is 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride is CC(CN1CCCCC1)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is MACMERPGOXQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S.ClH/c1-17(16-22-14-6-3-7-15-22)21(23)18-10-12-20(13-11-18)26(24,25)19-8-4-2-5-9-19;/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3;1H.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 407.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 3053178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).