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

C14H17BrFNO4S — CID 18723290

IUPACmethyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(F)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H17BrFNO4S/c1-21-13(18)10-22(19,20)17-8-6-14(16,7-9-17)11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeyMGSSROAGDNQEMZ-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.21
Rot. Bonds4

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

methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate (PubChem CID 18723290) has the molecular formula C14H17BrFNO4S and a molecular weight of 394.26 g/mol. Its IUPAC name is methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
PubChem CID18723290
Molecular FormulaC14H17BrFNO4S
Molecular Weight394.26 g/mol
Exact Mass393.00
IUPAC Namemethyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(F)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H17BrFNO4S/c1-21-13(18)10-22(19,20)17-8-6-14(16,7-9-17)11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeyMGSSROAGDNQEMZ-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Bromobenzyl)sulfonyl)piperidine
CID 17741344
4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
4-(4-Bromophenyl)-4-fluoro-1-methylsulfonylpiperidine
CID 18723206
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
1-[(4-Bromo-3-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 121977718
1-[(4-Bromobenzyl)sulfonyl]-4-methylpiperidine
CID 17741345
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 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 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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate (CID 18723290) is methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(F)(c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate?
The InChIKey is MGSSROAGDNQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4S/c1-21-13(18)10-22(19,20)17-8-6-14(16,7-9-17)11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3.
What are the key properties of methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate?
methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate has a molecular weight of 394.26 g/mol, XLogP of 2.21, 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-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 18723290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).