(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C20H21NO4S — CID 155511686

IUPAC(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO4S/c1-14-8-10-16(11-9-14)19-17(20(22)23)12-13-18(21(19)26(2,24)25)15-6-4-3-5-7-15/h3-12,18-19H,13H2,1-2H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyWOLHOVUVEURKIG-OALUTQOASA-N
MW371.46 g/mol
LogP3.45
Rot. Bonds4

About (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155511686) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155511686
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO4S/c1-14-8-10-16(11-9-14)19-17(20(22)23)12-13-18(21(19)26(2,24)25)15-6-4-3-5-7-15/h3-12,18-19H,13H2,1-2H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyWOLHOVUVEURKIG-OALUTQOASA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155511686) is (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is WOLHOVUVEURKIG-OALUTQOASA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14-8-10-16(11-9-14)19-17(20(22)23)12-13-18(21(19)26(2,24)25)15-6-4-3-5-7-15/h3-12,18-19H,13H2,1-2H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155511686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).