(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C20H22FNO4S — CID 7557858

IUPAC(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C20H22FNO4S/c1-15-10-12-22(13-11-15)27(24,25)19-8-4-17(5-9-19)20(23)26-14-16-2-6-18(21)7-3-16/h2-9,15H,10-14H2,1H3
InChIKeyXNENRKIFFIJFJE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.60
Rot. Bonds5

About (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 7557858) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID7557858
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C20H22FNO4S/c1-15-10-12-22(13-11-15)27(24,25)19-8-4-17(5-9-19)20(23)26-14-16-2-6-18(21)7-3-16/h2-9,15H,10-14H2,1H3
InChIKeyXNENRKIFFIJFJE-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27294254
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
N-[4-(4-fluorophenoxy)butyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42572130
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 7557858) is (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is XNENRKIFFIJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-10-12-22(13-11-15)27(24,25)19-8-4-17(5-9-19)20(23)26-14-16-2-6-18(21)7-3-16/h2-9,15H,10-14H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 391.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 7557858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).