ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate

C27H28FNO4S — CID 102154824

IUPACethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H28FNO4S/c1-3-33-26(30)27(23-11-7-8-12-24(23)28)18-17-25(21-9-5-4-6-10-21)29(19-27)34(31,32)22-15-13-20(2)14-16-22/h4-16,25H,3,17-19H2,1-2H3/t25-,27-/m1/s1
InChIKeyHONYHVONKQPONR-XNMGPUDCSA-N
MW481.59 g/mol
LogP5.16
Rot. Bonds6

About ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate

ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate (PubChem CID 102154824) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
PubChem CID102154824
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Nameethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H28FNO4S/c1-3-33-26(30)27(23-11-7-8-12-24(23)28)18-17-25(21-9-5-4-6-10-21)29(19-27)34(31,32)22-15-13-20(2)14-16-22/h4-16,25H,3,17-19H2,1-2H3/t25-,27-/m1/s1
InChIKeyHONYHVONKQPONR-XNMGPUDCSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Ethyl 5-{N-[(4-fluorophenyl)methyl]4-tert-butylbenzenesulfonamido}pentanoate
CID 4185009
ethyl (2S,6S)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610075
(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656520
(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530028
(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155553247
(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 155554401
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560265
Ethyl 4-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 13094252
Ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 13094253

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate (CID 102154824) is ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate is CCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate?
The InChIKey is HONYHVONKQPONR-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-3-33-26(30)27(23-11-7-8-12-24(23)28)18-17-25(21-9-5-4-6-10-21)29(19-27)34(31,32)22-15-13-20(2)14-16-22/h4-16,25H,3,17-19H2,1-2H3/t25-,27-/m1/s1.
What are the key properties of ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate?
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 102154824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).