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

C16H20BrNO4S — CID 18379550

IUPAC2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H20BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-6,10H,7-9H2,1-3H3,(H,19,20)
InChIKeyRDJVRHPNTJROBJ-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.04
Rot. Bonds4

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

2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid (PubChem CID 18379550) has the molecular formula C16H20BrNO4S and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
PubChem CID18379550
Molecular FormulaC16H20BrNO4S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Name2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H20BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-6,10H,7-9H2,1-3H3,(H,19,20)
InChIKeyRDJVRHPNTJROBJ-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379650
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 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
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
CID 18673832
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopent-3-ene-1-carboxylate
CID 23557409
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)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-2-one
CID 59106426

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid (CID 18379550) is 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid is Cc1cc(C2=CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br.
What is the InChIKey of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid?
The InChIKey is RDJVRHPNTJROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-6,10H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid?
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid has a molecular weight of 402.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 18379550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).