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

C28H31NO4S2 — CID 16656494

IUPAC(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31NO4S2/c1-3-21-11-13-23(14-12-21)26-17-27(34-19-22-7-5-4-6-8-22)25(28(30)31)18-29(26)35(32,33)24-15-9-20(2)10-16-24/h4-16,25-27H,3,17-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyOESIWZNWLTVNQP-KWXIBIRDSA-N
MW509.69 g/mol
LogP5.70
Rot. Bonds8

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

(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656494) has the molecular formula C28H31NO4S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656494
Molecular FormulaC28H31NO4S2
Molecular Weight509.69 g/mol
Exact Mass509.17
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31NO4S2/c1-3-21-11-13-23(14-12-21)26-17-27(34-19-22-7-5-4-6-8-22)25(28(30)31)18-29(26)35(32,33)24-15-9-20(2)10-16-24/h4-16,25-27H,3,17-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyOESIWZNWLTVNQP-KWXIBIRDSA-N
XLogP5.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.70
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-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656494) is (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is CCc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is OESIWZNWLTVNQP-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H31NO4S2/c1-3-21-11-13-23(14-12-21)26-17-27(34-19-22-7-5-4-6-8-22)25(28(30)31)18-29(26)35(32,33)24-15-9-20(2)10-16-24/h4-16,25-27H,3,17-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 509.69 g/mol, XLogP of 5.70, 8 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-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).