1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one

C15H20BrNO3S — CID 59106442

IUPAC1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H20BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyHGAGWCWRSKOMAT-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one

1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one (PubChem CID 59106442) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one
PubChem CID59106442
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H20BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyHGAGWCWRSKOMAT-UHFFFAOYSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one?
The IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one (CID 59106442) is 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one is CC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one?
The InChIKey is HGAGWCWRSKOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one?
1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one has a molecular weight of 374.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one is sourced from PubChem (CID 59106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).