1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone

C19H24BrNO4S — CID 59106416

IUPAC1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H24BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-5,13H,6-12H2,1-2H3
InChIKeyKNYABYVSZVOYCX-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone

1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone (PubChem CID 59106416) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone
PubChem CID59106416
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H24BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-5,13H,6-12H2,1-2H3
InChIKeyKNYABYVSZVOYCX-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone with MolForge

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Related Compounds

Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
CID 17905132
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18673789
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18673813
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
CID 18673832
1-[4-[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557389
1-[4-[4-(4-Bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxan-4-yl]ethanone
CID 23557390

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone?
The IUPAC name of 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone (CID 59106416) is 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone is CC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone?
The InChIKey is KNYABYVSZVOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-5,13H,6-12H2,1-2H3.
What are the key properties of 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone?
1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone has a molecular weight of 442.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone is sourced from PubChem (CID 59106416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).