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

C21H24Br2N2O3S — CID 157132610

IUPAC1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
SMILESCCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc(Br)c3)CC2)nc1
InChIInChI=1S/C21H24Br2N2O3S/c1-2-15-3-4-19(24-14-15)5-6-21(26)16-7-9-25(10-8-16)29(27,28)20-12-17(22)11-18(23)13-20/h3-4,11-14,16H,2,5-10H2,1H3
InChIKeyAJGCQBPEXNSLMV-UHFFFAOYSA-N
MW544.31 g/mol
LogP4.77
Rot. Bonds7

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

1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one (PubChem CID 157132610) has the molecular formula C21H24Br2N2O3S and a molecular weight of 544.31 g/mol. Its IUPAC name is 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
PubChem CID157132610
Molecular FormulaC21H24Br2N2O3S
Molecular Weight544.31 g/mol
Exact Mass541.99
IUPAC Name1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
SMILESCCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc(Br)c3)CC2)nc1
InChIInChI=1S/C21H24Br2N2O3S/c1-2-15-3-4-19(24-14-15)5-6-21(26)16-7-9-25(10-8-16)29(27,28)20-12-17(22)11-18(23)13-20/h3-4,11-14,16H,2,5-10H2,1H3
InChIKeyAJGCQBPEXNSLMV-UHFFFAOYSA-N
XLogP4.77
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The IUPAC name of 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one (CID 157132610) is 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one is CCc1ccc(CCC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc(Br)c3)CC2)nc1.
What is the InChIKey of 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
The InChIKey is AJGCQBPEXNSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O3S/c1-2-15-3-4-19(24-14-15)5-6-21(26)16-7-9-25(10-8-16)29(27,28)20-12-17(22)11-18(23)13-20/h3-4,11-14,16H,2,5-10H2,1H3.
What are the key properties of 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one?
1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one has a molecular weight of 544.31 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 157132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).