(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C26H26FNO4S2 — CID 16656520

IUPAC(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H26FNO4S2/c1-18-11-13-20(14-12-18)34(31,32)28-16-22(26(29)30)25(33-17-19-7-3-2-4-8-19)15-24(28)21-9-5-6-10-23(21)27/h2-14,22,24-25H,15-17H2,1H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyXAAAYIGMOWCALU-PZUNEJSGSA-N
MW499.63 g/mol
LogP5.27
Rot. Bonds7

About (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656520) has the molecular formula C26H26FNO4S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656520
Molecular FormulaC26H26FNO4S2
Molecular Weight499.63 g/mol
Exact Mass499.13
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H26FNO4S2/c1-18-11-13-20(14-12-18)34(31,32)28-16-22(26(29)30)25(33-17-19-7-3-2-4-8-19)15-24(28)21-9-5-6-10-23(21)27/h2-14,22,24-25H,15-17H2,1H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyXAAAYIGMOWCALU-PZUNEJSGSA-N
XLogP5.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656520) is (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is XAAAYIGMOWCALU-PZUNEJSGSA-N. The full InChI is InChI=1S/C26H26FNO4S2/c1-18-11-13-20(14-12-18)34(31,32)28-16-22(26(29)30)25(33-17-19-7-3-2-4-8-19)15-24(28)21-9-5-6-10-23(21)27/h2-14,22,24-25H,15-17H2,1H3,(H,29,30)/t22-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 499.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).