methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate

C19H19F2NO4S — CID 135077713

IUPACmethyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H19F2NO4S/c1-26-19(23)18-10-4-9-17(13-5-2-6-14(20)11-13)22(18)27(24,25)16-8-3-7-15(21)12-16/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3/t17-,18+/m0/s1
InChIKeyVNXGKYJAGXYJFI-ZWKOTPCHSA-N
MW395.43 g/mol
LogP3.42
Rot. Bonds4

About methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate

methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 135077713) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID135077713
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Namemethyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H19F2NO4S/c1-26-19(23)18-10-4-9-17(13-5-2-6-14(20)11-13)22(18)27(24,25)16-8-3-7-15(21)12-16/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3/t17-,18+/m0/s1
InChIKeyVNXGKYJAGXYJFI-ZWKOTPCHSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
Methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
(R)-2-(N-benzyl-4-fluorophenylsulphonamido)-3-methylbutanoic acid
CID 23655713
methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747540
methyl (2R)-2-[[3-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-2-phenylacetate
CID 24761718
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280766
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 2946735
2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3858914

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate (CID 135077713) is methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is VNXGKYJAGXYJFI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-26-19(23)18-10-4-9-17(13-5-2-6-14(20)11-13)22(18)27(24,25)16-8-3-7-15(21)12-16/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3/t17-,18+/m0/s1.
What are the key properties of methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate?
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 135077713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).