1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one

C22H27BrN2O3S — CID 158416869

IUPAC1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
SMILESCCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(C)cc(Br)c3)CC2)nc1
InChIInChI=1S/C22H27BrN2O3S/c1-3-17-4-5-20(24-15-17)6-7-22(26)18-8-10-25(11-9-18)29(27,28)21-13-16(2)12-19(23)14-21/h4-5,12-15,18H,3,6-11H2,1-2H3
InChIKeyGZZUFEQQHHOJJP-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.32
Rot. Bonds7

About 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one

1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one (PubChem CID 158416869) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
PubChem CID158416869
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
SMILESCCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(C)cc(Br)c3)CC2)nc1
InChIInChI=1S/C22H27BrN2O3S/c1-3-17-4-5-20(24-15-17)6-7-22(26)18-8-10-25(11-9-18)29(27,28)21-13-16(2)12-19(23)14-21/h4-5,12-15,18H,3,6-11H2,1-2H3
InChIKeyGZZUFEQQHHOJJP-UHFFFAOYSA-N
XLogP4.32
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The IUPAC name of 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one (CID 158416869) is 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one is CCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(C)cc(Br)c3)CC2)nc1.
What is the InChIKey of 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The InChIKey is GZZUFEQQHHOJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-3-17-4-5-20(24-15-17)6-7-22(26)18-8-10-25(11-9-18)29(27,28)21-13-16(2)12-19(23)14-21/h4-5,12-15,18H,3,6-11H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one has a molecular weight of 479.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 158416869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).