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

C19H19F2NO4S — CID 46659353

IUPAC(3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1cccc(F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19F2NO4S/c20-16-6-8-18(9-7-16)27(24,25)22-10-2-4-15(12-22)19(23)26-13-14-3-1-5-17(21)11-14/h1,3,5-9,11,15H,2,4,10,12-13H2
InChIKeyFMBPYDDRGGEICL-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.11
Rot. Bonds5

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

(3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659353) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659353
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name(3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(OCc1cccc(F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19F2NO4S/c20-16-6-8-18(9-7-16)27(24,25)22-10-2-4-15(12-22)19(23)26-13-14-3-1-5-17(21)11-14/h1,3,5-9,11,15H,2,4,10,12-13H2
InChIKeyFMBPYDDRGGEICL-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-((Benzyloxy)methyl)-1-((2,6-difluorophenyl)sulfonyl)piperidine
CID 49677832
[4-(Trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 27268153
dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
(2E)-3-phenylprop-2-en-1-yl 4-(piperidin-1-ylsulfonyl)benzoate
CID 5833612
(2-Fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2358124
(4-Fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 7700309
1-(4-fluorophenyl)sulfonyl-N-(3-phenylmethoxypropyl)piperidine-3-carboxamide
CID 17537320
3-((Benzyloxy)methyl)-1-((3-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49669979
benzyl (2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylate
CID 8957654
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
(S)-1-(3-Trifluoromethyl-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 66750712

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659353) is (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is O=C(OCc1cccc(F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is FMBPYDDRGGEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c20-16-6-8-18(9-7-16)27(24,25)22-10-2-4-15(12-22)19(23)26-13-14-3-1-5-17(21)11-14/h1,3,5-9,11,15H,2,4,10,12-13H2.
What are the key properties of (3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(3-fluorophenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.11, 5 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-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).