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

C29H33NO4S2 — CID 155531895

IUPAC(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H33NO4S2/c1-3-22-11-13-24(14-12-22)27-19-28(35-18-17-23-7-5-4-6-8-23)26(29(31)32)20-30(27)36(33,34)25-15-9-21(2)10-16-25/h4-16,26-28H,3,17-20H2,1-2H3,(H,31,32)/t26-,27+,28-/m1/s1
InChIKeyGWNPDXQUMHNTIP-OZNIXHKMSA-N
MW523.72 g/mol
LogP5.74
Rot. Bonds9

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

(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (PubChem CID 155531895) has the molecular formula C29H33NO4S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
PubChem CID155531895
Molecular FormulaC29H33NO4S2
Molecular Weight523.72 g/mol
Exact Mass523.19
IUPAC Name(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H33NO4S2/c1-3-22-11-13-24(14-12-22)27-19-28(35-18-17-23-7-5-4-6-8-23)26(29(31)32)20-30(27)36(33,34)25-15-9-21(2)10-16-25/h4-16,26-28H,3,17-20H2,1-2H3,(H,31,32)/t26-,27+,28-/m1/s1
InChIKeyGWNPDXQUMHNTIP-OZNIXHKMSA-N
XLogP5.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.74
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-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (CID 155531895) is (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is CCc1ccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The InChIKey is GWNPDXQUMHNTIP-OZNIXHKMSA-N. The full InChI is InChI=1S/C29H33NO4S2/c1-3-22-11-13-24(14-12-22)27-19-28(35-18-17-23-7-5-4-6-8-23)26(29(31)32)20-30(27)36(33,34)25-15-9-21(2)10-16-25/h4-16,26-28H,3,17-20H2,1-2H3,(H,31,32)/t26-,27+,28-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid has a molecular weight of 523.72 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155531895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).