(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C21H24FNO5S — CID 7739799

IUPAC(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FNO5S/c1-2-27-20-6-4-3-5-17(20)15-28-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(22)8-10-19/h3-10,16H,2,11-15H2,1H3
InChIKeyHYZQLGKSOMUKDZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.37
Rot. Bonds7

About (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739799) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739799
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FNO5S/c1-2-27-20-6-4-3-5-17(20)15-28-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(22)8-10-19/h3-10,16H,2,11-15H2,1H3
InChIKeyHYZQLGKSOMUKDZ-UHFFFAOYSA-N
XLogP3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31400592
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24557070
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
N-[3-(2-ethoxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100648316
(3R)-N-[3-(2-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669289

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739799) is (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HYZQLGKSOMUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-2-27-20-6-4-3-5-17(20)15-28-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(22)8-10-19/h3-10,16H,2,11-15H2,1H3.
What are the key properties of (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).