(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid

C27H29NO4S2 — CID 155555230

IUPAC(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO4S2/c1-3-20-11-13-21(14-12-20)25-17-26(33-22-7-5-4-6-8-22)24(27(29)30)18-28(25)34(31,32)23-15-9-19(2)10-16-23/h4-16,24-26H,3,17-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyRECSZPIBSWCBDI-UODIDJSMSA-N
MW495.67 g/mol
LogP5.55
Rot. Bonds7

About (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (PubChem CID 155555230) has the molecular formula C27H29NO4S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
PubChem CID155555230
Molecular FormulaC27H29NO4S2
Molecular Weight495.67 g/mol
Exact Mass495.15
IUPAC Name(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO4S2/c1-3-20-11-13-21(14-12-20)25-17-26(33-22-7-5-4-6-8-22)24(27(29)30)18-28(25)34(31,32)23-15-9-19(2)10-16-23/h4-16,24-26H,3,17-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyRECSZPIBSWCBDI-UODIDJSMSA-N
XLogP5.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (CID 155555230) is (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is CCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is RECSZPIBSWCBDI-UODIDJSMSA-N. The full InChI is InChI=1S/C27H29NO4S2/c1-3-20-11-13-21(14-12-20)25-17-26(33-22-7-5-4-6-8-22)24(27(29)30)18-28(25)34(31,32)23-15-9-19(2)10-16-23/h4-16,24-26H,3,17-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 495.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155555230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).