(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C20H22FNO4S — CID 46659409

IUPAC(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-4-6-16(7-5-15)14-26-20(23)17-3-2-12-22(13-17)27(24,25)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3
InChIKeyWBIMGFYQRAFZOU-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.28
Rot. Bonds5

About (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659409) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659409
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-4-6-16(7-5-15)14-26-20(23)17-3-2-12-22(13-17)27(24,25)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3
InChIKeyWBIMGFYQRAFZOU-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
(4-Methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2510970
(4-Methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806888
[4-(Trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 27268153
ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
CID 139092711
dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
(2-Fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2358124
(4-Fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 7700309
1-(4-fluorophenyl)sulfonyl-N-(3-phenylmethoxypropyl)piperidine-3-carboxamide
CID 17537320
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 156735726

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659409) is (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is Cc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is WBIMGFYQRAFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-4-6-16(7-5-15)14-26-20(23)17-3-2-12-22(13-17)27(24,25)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3.
What are the key properties of (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).