methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate

C15H20BrNO4S — CID 18673779

IUPACmethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyJAZFMUOLFRJADB-UHFFFAOYSA-N
MW390.30 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate

methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate (PubChem CID 18673779) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
PubChem CID18673779
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Namemethyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyJAZFMUOLFRJADB-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
Methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate
CID 18379577
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
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 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 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate (CID 18673779) is methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate?
The InChIKey is JAZFMUOLFRJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-11-9-13(3-4-14(11)16)12-5-7-17(8-6-12)22(19,20)10-15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate?
methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate has a molecular weight of 390.30 g/mol, XLogP of 2.44, 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)piperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 18673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).