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

C20H23NO4S2 — CID 155564739

IUPAC(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1
InChIInChI=1S/C20H23NO4S2/c1-14-8-10-15(11-9-14)18-12-19(26-16-6-4-3-5-7-16)17(20(22)23)13-21(18)27(2,24)25/h3-11,17-19H,12-13H2,1-2H3,(H,22,23)/t17-,18+,19-/m1/s1
InChIKeyXBVUXALGVOTZEA-CEXWTWQISA-N
MW405.54 g/mol
LogP3.56
Rot. Bonds5

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

(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (PubChem CID 155564739) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
PubChem CID155564739
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1
InChIInChI=1S/C20H23NO4S2/c1-14-8-10-15(11-9-14)18-12-19(26-16-6-4-3-5-7-16)17(20(22)23)13-21(18)27(2,24)25/h3-11,17-19H,12-13H2,1-2H3,(H,22,23)/t17-,18+,19-/m1/s1
InChIKeyXBVUXALGVOTZEA-CEXWTWQISA-N
XLogP3.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.56
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-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (CID 155564739) is (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is Cc1ccc([C@@H]2C[C@@H](Sc3ccccc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1.
What is the InChIKey of (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is XBVUXALGVOTZEA-CEXWTWQISA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-14-8-10-15(11-9-14)18-12-19(26-16-6-4-3-5-7-16)17(20(22)23)13-21(18)27(2,24)25/h3-11,17-19H,12-13H2,1-2H3,(H,22,23)/t17-,18+,19-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 3.56, 5 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-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155564739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).