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

C26H26ClNO4S2 — CID 16656521

IUPAC(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO4S2/c1-18-7-13-22(14-8-18)34(31,32)28-16-23(26(29)30)25(33-17-19-5-3-2-4-6-19)15-24(28)20-9-11-21(27)12-10-20/h2-14,23-25H,15-17H2,1H3,(H,29,30)/t23-,24+,25-/m1/s1
InChIKeyRGIPYHMXTAIPJK-DSNGMDLFSA-N
MW516.08 g/mol
LogP5.79
Rot. Bonds7

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

(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656521) 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-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656521
Molecular FormulaC26H26ClNO4S2
Molecular Weight516.08 g/mol
Exact Mass515.10
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO4S2/c1-18-7-13-22(14-8-18)34(31,32)28-16-23(26(29)30)25(33-17-19-5-3-2-4-6-19)15-24(28)20-9-11-21(27)12-10-20/h2-14,23-25H,15-17H2,1H3,(H,29,30)/t23-,24+,25-/m1/s1
InChIKeyRGIPYHMXTAIPJK-DSNGMDLFSA-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-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656521) is (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is RGIPYHMXTAIPJK-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H26ClNO4S2/c1-18-7-13-22(14-8-18)34(31,32)28-16-23(26(29)30)25(33-17-19-5-3-2-4-6-19)15-24(28)20-9-11-21(27)12-10-20/h2-14,23-25H,15-17H2,1H3,(H,29,30)/t23-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-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-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).