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

C26H27NO4S2 — CID 6609987

IUPAC(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S2/c1-18-8-12-20(13-9-18)24-16-25(32-21-6-4-3-5-7-21)23(26(28)29)17-27(24)33(30,31)22-14-10-19(2)11-15-22/h3-15,23-25H,16-17H2,1-2H3,(H,28,29)/t23-,24+,25-/m1/s1
InChIKeyZIJCQFHQYYBKAL-DSNGMDLFSA-N
MW481.64 g/mol
LogP5.30
Rot. Bonds6

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

(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (PubChem CID 6609987) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
PubChem CID6609987
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S2/c1-18-8-12-20(13-9-18)24-16-25(32-21-6-4-3-5-7-21)23(26(28)29)17-27(24)33(30,31)22-14-10-19(2)11-15-22/h3-15,23-25H,16-17H2,1-2H3,(H,28,29)/t23-,24+,25-/m1/s1
InChIKeyZIJCQFHQYYBKAL-DSNGMDLFSA-N
XLogP5.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (CID 6609987) is (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is Cc1ccc([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-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is ZIJCQFHQYYBKAL-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-18-8-12-20(13-9-18)24-16-25(32-21-6-4-3-5-7-21)23(26(28)29)17-27(24)33(30,31)22-14-10-19(2)11-15-22/h3-15,23-25H,16-17H2,1-2H3,(H,28,29)/t23-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 5.30, 6 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-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 6609987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).