(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C32H39NO4S2 — CID 155557327

IUPAC(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39NO4S2/c1-6-23-9-13-25(14-10-23)29-19-30(38-21-24-11-15-26(16-12-24)32(3,4)5)28(31(34)35)20-33(29)39(36,37)27-17-7-22(2)8-18-27/h7-18,28-30H,6,19-21H2,1-5H3,(H,34,35)/t28-,29+,30-/m1/s1
InChIKeyHRHVFQCJBUMGFH-DYIKCSJPSA-N
MW565.80 g/mol
LogP6.99
Rot. Bonds8

About (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155557327) has the molecular formula C32H39NO4S2 and a molecular weight of 565.80 g/mol. Its IUPAC name is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155557327
Molecular FormulaC32H39NO4S2
Molecular Weight565.80 g/mol
Exact Mass565.23
IUPAC Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39NO4S2/c1-6-23-9-13-25(14-10-23)29-19-30(38-21-24-11-15-26(16-12-24)32(3,4)5)28(31(34)35)20-33(29)39(36,37)27-17-7-22(2)8-18-27/h7-18,28-30H,6,19-21H2,1-5H3,(H,34,35)/t28-,29+,30-/m1/s1
InChIKeyHRHVFQCJBUMGFH-DYIKCSJPSA-N
XLogP6.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 56.99
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-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155557327) is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is CCc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is HRHVFQCJBUMGFH-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H39NO4S2/c1-6-23-9-13-25(14-10-23)29-19-30(38-21-24-11-15-26(16-12-24)32(3,4)5)28(31(34)35)20-33(29)39(36,37)27-17-7-22(2)8-18-27/h7-18,28-30H,6,19-21H2,1-5H3,(H,34,35)/t28-,29+,30-/m1/s1.
What are the key properties of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 565.80 g/mol, XLogP of 6.99, 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-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).