1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone

C19H26BrNO5S — CID 23557390

IUPAC1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)18(23)5-9-21(10-6-18)27(24,25)19(15(2)22)7-11-26-12-8-19/h3-4,13,23H,5-12H2,1-2H3
InChIKeyMBJCFZSSWQSHPL-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.51
Rot. Bonds4

About 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone

1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone (PubChem CID 23557390) has the molecular formula C19H26BrNO5S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
PubChem CID23557390
Molecular FormulaC19H26BrNO5S
Molecular Weight460.39 g/mol
Exact Mass459.07
IUPAC Name1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)18(23)5-9-21(10-6-18)27(24,25)19(15(2)22)7-11-26-12-8-19/h3-4,13,23H,5-12H2,1-2H3
InChIKeyMBJCFZSSWQSHPL-UHFFFAOYSA-N
XLogP2.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone (CID 23557390) is 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone is CC(=O)C1(S(=O)(=O)N2CCC(O)(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The InChIKey is MBJCFZSSWQSHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5S/c1-14-13-16(3-4-17(14)20)18(23)5-9-21(10-6-18)27(24,25)19(15(2)22)7-11-26-12-8-19/h3-4,13,23H,5-12H2,1-2H3.
What are the key properties of 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone?
1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone has a molecular weight of 460.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone is sourced from PubChem (CID 23557390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).