methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate

C14H18BrNO5S — CID 18723291

IUPACmethyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO5S/c1-21-13(17)10-22(19,20)16-8-6-14(18,7-9-16)11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3
InChIKeyMGMMJIQULSVCLO-UHFFFAOYSA-N
MW392.27 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate

methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate (PubChem CID 18723291) has the molecular formula C14H18BrNO5S and a molecular weight of 392.27 g/mol. Its IUPAC name is methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
PubChem CID18723291
Molecular FormulaC14H18BrNO5S
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Namemethyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO5S/c1-21-13(17)10-22(19,20)16-8-6-14(18,7-9-16)11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3
InChIKeyMGMMJIQULSVCLO-UHFFFAOYSA-N
XLogP1.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate (CID 18723291) is methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate?
The InChIKey is MGMMJIQULSVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5S/c1-21-13(17)10-22(19,20)16-8-6-14(18,7-9-16)11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3.
What are the key properties of methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate?
methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate has a molecular weight of 392.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 18723291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).