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

C20H22FNO4S — CID 55427945

IUPAC(3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO4S/c1-15-4-2-5-16(12-15)14-26-20(23)17-6-3-11-22(13-17)27(24,25)19-9-7-18(21)8-10-19/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3
InChIKeyXYJVQMOICCGVHI-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.28
Rot. Bonds5

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

(3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55427945) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55427945
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO4S/c1-15-4-2-5-16(12-15)14-26-20(23)17-6-3-11-22(13-17)27(24,25)19-9-7-18(21)8-10-19/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3
InChIKeyXYJVQMOICCGVHI-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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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 55427945) is (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is Cc1cccc(COC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is XYJVQMOICCGVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-4-2-5-16(12-15)14-26-20(23)17-6-3-11-22(13-17)27(24,25)19-9-7-18(21)8-10-19/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3.
What are the key properties of (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(3-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 (3-methylphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55427945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).