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

C20H22FNO4S — CID 46670322

IUPAC(2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccccc1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-15-5-2-3-6-17(15)14-26-20(23)16-7-4-12-22(13-16)27(24,25)19-10-8-18(21)9-11-19/h2-3,5-6,8-11,16H,4,7,12-14H2,1H3
InChIKeyIJGSRSHFQKEORE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.28
Rot. Bonds5

About (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

(2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46670322) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46670322
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccccc1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-15-5-2-3-6-17(15)14-26-20(23)16-7-4-12-22(13-16)27(24,25)19-10-8-18(21)9-11-19/h2-3,5-6,8-11,16H,4,7,12-14H2,1H3
InChIKeyIJGSRSHFQKEORE-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

Benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686238
[4-(Trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 27268153
Benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 13094254
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
Benzyl 3-(1-tosylpiperidin-4-yl)propanoate
CID 166448326
benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2436207
benzyl 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2436209
[2-(Trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2511323
[2-(Trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557252
(2-Fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573976
[2-(Trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2576530

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46670322) is (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is Cc1ccccc1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IJGSRSHFQKEORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-5-2-3-6-17(15)14-26-20(23)16-7-4-12-22(13-16)27(24,25)19-10-8-18(21)9-11-19/h2-3,5-6,8-11,16H,4,7,12-14H2,1H3.
What are the key properties of (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(2-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 (2-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46670322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).