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

C15H18BrNO4S — CID 18673789

IUPACmethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H18BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-5,9H,6-8,10H2,1-2H3
InChIKeyYJYIHELVVMSDFL-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.35
Rot. Bonds4

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

methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18673789) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18673789
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Namemethyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H18BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-5,9H,6-8,10H2,1-2H3
InChIKeyYJYIHELVVMSDFL-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
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
methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate
CID 18379664
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 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
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 2-({methyl[(4-bromophenyl)methyl]amino}sulfonyl)acetate
CID 18702043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18673789) is methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is YJYIHELVVMSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-5,9H,6-8,10H2,1-2H3.
What are the key properties of methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 388.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18673789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).