(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C22H26FNO4S — CID 16541300

IUPAC(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)18-6-8-21(9-7-18)29(26,27)24-12-10-19(11-13-24)22(25)28-15-17-4-3-5-20(23)14-17/h3-9,14,16,19H,10-13,15H2,1-2H3
InChIKeyZZFGYPYBDPFQHC-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.09
Rot. Bonds6

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

(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 16541300) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID16541300
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)18-6-8-21(9-7-18)29(26,27)24-12-10-19(11-13-24)22(25)28-15-17-4-3-5-20(23)14-17/h3-9,14,16,19H,10-13,15H2,1-2H3
InChIKeyZZFGYPYBDPFQHC-UHFFFAOYSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 43028510
N-(3-ethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26736509
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
[3-(1-methoxyethenyl)phenyl]methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 123309908
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 16541300) is (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(F)c3)CC2)cc1.
What is the InChIKey of (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZZFGYPYBDPFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-16(2)18-6-8-21(9-7-18)29(26,27)24-12-10-19(11-13-24)22(25)28-15-17-4-3-5-20(23)14-17/h3-9,14,16,19H,10-13,15H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16541300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).