(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C27H28ClNO5S2 — CID 155530787

IUPAC(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2C[C@@H](SCc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClNO5S2/c1-18-3-13-23(14-4-18)36(32,33)29-16-24(27(30)31)26(35-17-19-5-9-21(28)10-6-19)15-25(29)20-7-11-22(34-2)12-8-20/h3-14,24-26H,15-17H2,1-2H3,(H,30,31)/t24-,25+,26-/m1/s1
InChIKeyVBXHSFOFHWTMKU-UODIDJSMSA-N
MW546.11 g/mol
LogP5.80
Rot. Bonds8

About (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155530787) has the molecular formula C27H28ClNO5S2 and a molecular weight of 546.11 g/mol. Its IUPAC name is (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155530787
Molecular FormulaC27H28ClNO5S2
Molecular Weight546.11 g/mol
Exact Mass545.11
IUPAC Name(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2C[C@@H](SCc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClNO5S2/c1-18-3-13-23(14-4-18)36(32,33)29-16-24(27(30)31)26(35-17-19-5-9-21(28)10-6-19)15-25(29)20-7-11-22(34-2)12-8-20/h3-14,24-26H,15-17H2,1-2H3,(H,30,31)/t24-,25+,26-/m1/s1
InChIKeyVBXHSFOFHWTMKU-UODIDJSMSA-N
XLogP5.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656578
(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid
CID 16656575
(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-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpiperidine-3-carboxylic acid
CID 155562069
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357
(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
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155530787) is (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is COc1ccc([C@@H]2C[C@@H](SCc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is VBXHSFOFHWTMKU-UODIDJSMSA-N. The full InChI is InChI=1S/C27H28ClNO5S2/c1-18-3-13-23(14-4-18)36(32,33)29-16-24(27(30)31)26(35-17-19-5-9-21(28)10-6-19)15-25(29)20-7-11-22(34-2)12-8-20/h3-14,24-26H,15-17H2,1-2H3,(H,30,31)/t24-,25+,26-/m1/s1.
What are the key properties of (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 546.11 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155530787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).