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

C17H22BrNO3S — CID 59106401

IUPAC3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrNO3S/c1-12-11-15(5-6-16(12)18)14-7-9-19(10-8-14)23(21,22)17(3,4)13(2)20/h5-7,11H,8-10H2,1-4H3
InChIKeyNCYLUGFEJNSWFC-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.54
Rot. Bonds4

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

3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one (PubChem CID 59106401) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one
PubChem CID59106401
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrNO3S/c1-12-11-15(5-6-16(12)18)14-7-9-19(10-8-14)23(21,22)17(3,4)13(2)20/h5-7,11H,8-10H2,1-4H3
InChIKeyNCYLUGFEJNSWFC-UHFFFAOYSA-N
XLogP3.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one?
The IUPAC name of 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one (CID 59106401) is 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one?
The canonical SMILES for 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one is CC(=O)C(C)(C)S(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one?
The InChIKey is NCYLUGFEJNSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-12-11-15(5-6-16(12)18)14-7-9-19(10-8-14)23(21,22)17(3,4)13(2)20/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one?
3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one has a molecular weight of 400.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3-methylbutan-2-one is sourced from PubChem (CID 59106401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).