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

C20H22FNO5S — CID 55414190

IUPAC(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO5S/c1-26-18-6-2-4-15(12-18)14-27-20(23)16-5-3-11-22(13-16)28(24,25)19-9-7-17(21)8-10-19/h2,4,6-10,12,16H,3,5,11,13-14H2,1H3
InChIKeyIJPYWMZMOBEZNI-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.98
Rot. Bonds6

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

(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55414190) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55414190
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO5S/c1-26-18-6-2-4-15(12-18)14-27-20(23)16-5-3-11-22(13-16)28(24,25)19-9-7-17(21)8-10-19/h2,4,6-10,12,16H,3,5,11,13-14H2,1H3
InChIKeyIJPYWMZMOBEZNI-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659336
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100800356
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3S)-1-(4-bromophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26015111
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427701
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659654
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 55414190) is (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is COc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IJPYWMZMOBEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-26-18-6-2-4-15(12-18)14-27-20(23)16-5-3-11-22(13-16)28(24,25)19-9-7-17(21)8-10-19/h2,4,6-10,12,16H,3,5,11,13-14H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55414190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).