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

C28H31NO4S2 — CID 155538152

IUPAC(3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](Sc3ccc(C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31NO4S2/c1-4-21-9-11-22(12-10-21)26-17-27(34-23-13-5-19(2)6-14-23)25(28(30)31)18-29(26)35(32,33)24-15-7-20(3)8-16-24/h5-16,25-27H,4,17-18H2,1-3H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyRCCKVVHQXYKNKR-KWXIBIRDSA-N
MW509.69 g/mol
LogP5.86
Rot. Bonds7

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

(3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155538152) has the molecular formula C28H31NO4S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155538152
Molecular FormulaC28H31NO4S2
Molecular Weight509.69 g/mol
Exact Mass509.17
IUPAC Name(3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](Sc3ccc(C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H31NO4S2/c1-4-21-9-11-22(12-10-21)26-17-27(34-23-13-5-19(2)6-14-23)25(28(30)31)18-29(26)35(32,33)24-15-7-20(3)8-16-24/h5-16,25-27H,4,17-18H2,1-3H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyRCCKVVHQXYKNKR-KWXIBIRDSA-N
XLogP5.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.86
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)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155538152) is (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is CCc1ccc([C@@H]2C[C@@H](Sc3ccc(C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is RCCKVVHQXYKNKR-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H31NO4S2/c1-4-21-9-11-22(12-10-21)26-17-27(34-23-13-5-19(2)6-14-23)25(28(30)31)18-29(26)35(32,33)24-15-7-20(3)8-16-24/h5-16,25-27H,4,17-18H2,1-3H3,(H,30,31)/t25-,26+,27-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-ethylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 509.69 g/mol, XLogP of 5.86, 7 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)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155538152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).