(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid

C27H28FNO4S2 — CID 155553247

IUPAC(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C27H28FNO4S2/c1-19-11-13-21(14-12-19)35(32,33)29-18-23(27(30)31)26(34-16-15-20-7-3-2-4-8-20)17-25(29)22-9-5-6-10-24(22)28/h2-14,23,25-26H,15-18H2,1H3,(H,30,31)/t23-,25+,26-/m1/s1
InChIKeyNRGZHYOSUMNUOZ-DMTNHVFBSA-N
MW513.66 g/mol
LogP5.32
Rot. Bonds8

About (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid

(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (PubChem CID 155553247) has the molecular formula C27H28FNO4S2 and a molecular weight of 513.66 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
PubChem CID155553247
Molecular FormulaC27H28FNO4S2
Molecular Weight513.66 g/mol
Exact Mass513.14
IUPAC Name(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C27H28FNO4S2/c1-19-11-13-21(14-12-19)35(32,33)29-18-23(27(30)31)26(34-16-15-20-7-3-2-4-8-20)17-25(29)22-9-5-6-10-24(22)28/h2-14,23,25-26H,15-18H2,1H3,(H,30,31)/t23-,25+,26-/m1/s1
InChIKeyNRGZHYOSUMNUOZ-DMTNHVFBSA-N
XLogP5.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (CID 155553247) is (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCc3ccccc3)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The InChIKey is NRGZHYOSUMNUOZ-DMTNHVFBSA-N. The full InChI is InChI=1S/C27H28FNO4S2/c1-19-11-13-21(14-12-19)35(32,33)29-18-23(27(30)31)26(34-16-15-20-7-3-2-4-8-20)17-25(29)22-9-5-6-10-24(22)28/h2-14,23,25-26H,15-18H2,1H3,(H,30,31)/t23-,25+,26-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid has a molecular weight of 513.66 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155553247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).