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

C26H26ClNO4S2 — CID 16656578

IUPAC(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4S2/c1-18-7-5-6-10-25(18)34(31,32)28-16-22(26(29)30)24(33-17-19-8-3-2-4-9-19)15-23(28)20-11-13-21(27)14-12-20/h2-14,22-24H,15-17H2,1H3,(H,29,30)/t22-,23+,24-/m1/s1
InChIKeyJPUIFLBBVPJPHG-TZRRMPRUSA-N
MW516.08 g/mol
LogP5.79
Rot. Bonds7

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

(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656578) has the molecular formula C26H26ClNO4S2 and a molecular weight of 516.08 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656578
Molecular FormulaC26H26ClNO4S2
Molecular Weight516.08 g/mol
Exact Mass515.10
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4S2/c1-18-7-5-6-10-25(18)34(31,32)28-16-22(26(29)30)24(33-17-19-8-3-2-4-9-19)15-23(28)20-11-13-21(27)14-12-20/h2-14,22-24H,15-17H2,1H3,(H,29,30)/t22-,23+,24-/m1/s1
InChIKeyJPUIFLBBVPJPHG-TZRRMPRUSA-N
XLogP5.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 55.79
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-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656578) is (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is JPUIFLBBVPJPHG-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H26ClNO4S2/c1-18-7-5-6-10-25(18)34(31,32)28-16-22(26(29)30)24(33-17-19-8-3-2-4-9-19)15-23(28)20-11-13-21(27)14-12-20/h2-14,22-24H,15-17H2,1H3,(H,29,30)/t22-,23+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 516.08 g/mol, XLogP of 5.79, 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-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).