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

C28H31NO5S2 — CID 155562042

IUPAC(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H31NO5S2/c1-20-11-13-24(14-12-20)36(32,33)29-19-25(28(30)31)27(35-16-15-21-7-4-3-5-8-21)18-26(29)22-9-6-10-23(17-22)34-2/h3-14,17,25-27H,15-16,18-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyUCXBJCORCNEHHC-KWXIBIRDSA-N
MW525.69 g/mol
LogP5.18
Rot. Bonds9

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

(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (PubChem CID 155562042) has the molecular formula C28H31NO5S2 and a molecular weight of 525.69 g/mol. Its IUPAC name is (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
PubChem CID155562042
Molecular FormulaC28H31NO5S2
Molecular Weight525.69 g/mol
Exact Mass525.16
IUPAC Name(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H31NO5S2/c1-20-11-13-24(14-12-20)36(32,33)29-19-25(28(30)31)27(35-16-15-21-7-4-3-5-8-21)18-26(29)22-9-6-10-23(17-22)34-2/h3-14,17,25-27H,15-16,18-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1
InChIKeyUCXBJCORCNEHHC-KWXIBIRDSA-N
XLogP5.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpiperidine-3-carboxylic acid
CID 155562069
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155534341
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357
(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)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155562861
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid (CID 155562042) is (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is COc1cccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
The InChIKey is UCXBJCORCNEHHC-KWXIBIRDSA-N. The full InChI is InChI=1S/C28H31NO5S2/c1-20-11-13-24(14-12-20)36(32,33)29-19-25(28(30)31)27(35-16-15-21-7-4-3-5-8-21)18-26(29)22-9-6-10-23(17-22)34-2/h3-14,17,25-27H,15-16,18-19H2,1-2H3,(H,30,31)/t25-,26+,27-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid has a molecular weight of 525.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155562042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).