(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid

C25H33NO4S2 — CID 155558157

IUPAC(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCCCCCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H33NO4S2/c1-3-4-5-9-16-31-24-17-23(20-10-7-6-8-11-20)26(18-22(24)25(27)28)32(29,30)21-14-12-19(2)13-15-21/h6-8,10-15,22-24H,3-5,9,16-18H2,1-2H3,(H,27,28)/t22-,23+,24-/m1/s1
InChIKeyUEAHNZKIHHWIJT-TZRRMPRUSA-N
MW475.68 g/mol
LogP5.51
Rot. Bonds10

About (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (PubChem CID 155558157) has the molecular formula C25H33NO4S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
PubChem CID155558157
Molecular FormulaC25H33NO4S2
Molecular Weight475.68 g/mol
Exact Mass475.19
IUPAC Name(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCCCCCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H33NO4S2/c1-3-4-5-9-16-31-24-17-23(20-10-7-6-8-11-20)26(18-22(24)25(27)28)32(29,30)21-14-12-19(2)13-15-21/h6-8,10-15,22-24H,3-5,9,16-18H2,1-2H3,(H,27,28)/t22-,23+,24-/m1/s1
InChIKeyUEAHNZKIHHWIJT-TZRRMPRUSA-N
XLogP5.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpiperidine-3-carboxylic acid
CID 155562069
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155562042
(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155534341
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596
(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 155564739

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (CID 155558157) is (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is CCCCCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is UEAHNZKIHHWIJT-TZRRMPRUSA-N. The full InChI is InChI=1S/C25H33NO4S2/c1-3-4-5-9-16-31-24-17-23(20-10-7-6-8-11-20)26(18-22(24)25(27)28)32(29,30)21-14-12-19(2)13-15-21/h6-8,10-15,22-24H,3-5,9,16-18H2,1-2H3,(H,27,28)/t22-,23+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 475.68 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).