methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate

C21H24FNO4S — CID 24862933

IUPACmethyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CN(S(=O)(=O)c3ccc(F)cc3)CCC2C)c1
InChIInChI=1S/C21H24FNO4S/c1-15-10-11-23(28(25,26)19-8-6-18(22)7-9-19)14-20(15)17-5-3-4-16(12-17)13-21(24)27-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3
InChIKeyPRSRUNMNYXSXKP-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate

methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate (PubChem CID 24862933) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
PubChem CID24862933
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CN(S(=O)(=O)c3ccc(F)cc3)CCC2C)c1
InChIInChI=1S/C21H24FNO4S/c1-15-10-11-23(28(25,26)19-8-6-18(22)7-9-19)14-20(15)17-5-3-4-16(12-17)13-21(24)27-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3
InChIKeyPRSRUNMNYXSXKP-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-3-yl]phenyl]acetic acid
CID 24863183
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68848076
methyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
CID 170984965
2-[3-[1-(4-fluorophenyl)-4-methylpiperidin-3-yl]phenyl]acetic acid;formaldehyde
CID 143596671
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68843715
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960912
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate (CID 24862933) is methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate is COC(=O)Cc1cccc(C2CN(S(=O)(=O)c3ccc(F)cc3)CCC2C)c1.
What is the InChIKey of methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate?
The InChIKey is PRSRUNMNYXSXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-15-10-11-23(28(25,26)19-8-6-18(22)7-9-19)14-20(15)17-5-3-4-16(12-17)13-21(24)27-2/h3-9,12,15,20H,10-11,13-14H2,1-2H3.
What are the key properties of methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate?
methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate has a molecular weight of 405.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate is sourced from PubChem (CID 24862933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).