methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate

C19H24BrNO5S — CID 18673722

IUPACmethyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H24BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-5,13H,6-12H2,1-2H3
InChIKeyPKZRSIKEKDZWEN-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate

methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate (PubChem CID 18673722) has the molecular formula C19H24BrNO5S and a molecular weight of 458.37 g/mol. Its IUPAC name is methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
PubChem CID18673722
Molecular FormulaC19H24BrNO5S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Namemethyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H24BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-5,13H,6-12H2,1-2H3
InChIKeyPKZRSIKEKDZWEN-UHFFFAOYSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
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)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673720
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate (CID 18673722) is methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CC=C(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate?
The InChIKey is PKZRSIKEKDZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO5S/c1-14-13-16(3-4-17(14)20)15-5-9-21(10-6-15)27(23,24)19(18(22)25-2)7-11-26-12-8-19/h3-5,13H,6-12H2,1-2H3.
What are the key properties of methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate?
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate has a molecular weight of 458.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate is sourced from PubChem (CID 18673722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).