(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid

C26H35NO7S2 — CID 155565397

IUPAC(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
SMILESCCCCS[C@@H]1C[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C26H35NO7S2/c1-6-7-12-35-24-15-21(18-13-22(32-3)25(34-5)23(14-18)33-4)27(16-20(24)26(28)29)36(30,31)19-10-8-17(2)9-11-19/h8-11,13-14,20-21,24H,6-7,12,15-16H2,1-5H3,(H,28,29)/t20-,21+,24-/m1/s1
InChIKeyASAGYPDTFFRWGV-ZFGGDYGUSA-N
MW537.70 g/mol
LogP4.76
Rot. Bonds11

About (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid

(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid (PubChem CID 155565397) has the molecular formula C26H35NO7S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
PubChem CID155565397
Molecular FormulaC26H35NO7S2
Molecular Weight537.70 g/mol
Exact Mass537.19
IUPAC Name(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
SMILESCCCCS[C@@H]1C[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C26H35NO7S2/c1-6-7-12-35-24-15-21(18-13-22(32-3)25(34-5)23(14-18)33-4)27(16-20(24)26(28)29)36(30,31)19-10-8-17(2)9-11-19/h8-11,13-14,20-21,24H,6-7,12,15-16H2,1-5H3,(H,28,29)/t20-,21+,24-/m1/s1
InChIKeyASAGYPDTFFRWGV-ZFGGDYGUSA-N
XLogP4.76
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155562861
(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)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155562042
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155534341
(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-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid (CID 155565397) is (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid is CCCCS[C@@H]1C[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The InChIKey is ASAGYPDTFFRWGV-ZFGGDYGUSA-N. The full InChI is InChI=1S/C26H35NO7S2/c1-6-7-12-35-24-15-21(18-13-22(32-3)25(34-5)23(14-18)33-4)27(16-20(24)26(28)29)36(30,31)19-10-8-17(2)9-11-19/h8-11,13-14,20-21,24H,6-7,12,15-16H2,1-5H3,(H,28,29)/t20-,21+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid has a molecular weight of 537.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155565397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).