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

C15H18BrNO3S — CID 59106426

IUPAC1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H18BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-5,9H,6-8,10H2,1-2H3
InChIKeyNYZWIEHITCSEJV-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.77
Rot. Bonds4

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

1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one (PubChem CID 59106426) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one
PubChem CID59106426
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H18BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-5,9H,6-8,10H2,1-2H3
InChIKeyNYZWIEHITCSEJV-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379650
4-(4-Bromo-3-methylphenyl)-1-methylsulfonylpiperidine
CID 18673770
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
CID 18673779
4-(4-bromo-3-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
CID 18673783
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
4-(4-Bromophenyl)-1-methanesulfonyl-3,6-dihydro-2H-pyridine
CID 58111158
3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one
CID 59106401
1-[4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxan-4-yl]ethanone
CID 59106416
1-[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonylpropan-2-one
CID 59106442

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one?
The IUPAC name of 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one (CID 59106426) is 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one.
What is the SMILES notation for 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one?
The canonical SMILES for 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one is CC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one?
The InChIKey is NYZWIEHITCSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-11-9-14(3-4-15(11)16)13-5-7-17(8-6-13)21(19,20)10-12(2)18/h3-5,9H,6-8,10H2,1-2H3.
What are the key properties of 1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one?
1-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one has a molecular weight of 372.28 g/mol, XLogP of 2.77, 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)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one is sourced from PubChem (CID 59106426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).