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

C21H23NO4S — CID 155544495

IUPAC(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO4S/c1-14-7-9-16(10-8-14)19-12-11-18(21(23)24)20(22(19)27(3,25)26)17-6-4-5-15(2)13-17/h4-11,13,19-20H,12H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyQHRUDKNIDPFYOB-PMACEKPBSA-N
MW385.49 g/mol
LogP3.76
Rot. Bonds4

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

(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155544495) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155544495
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C21H23NO4S/c1-14-7-9-16(10-8-14)19-12-11-18(21(23)24)20(22(19)27(3,25)26)17-6-4-5-15(2)13-17/h4-11,13,19-20H,12H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyQHRUDKNIDPFYOB-PMACEKPBSA-N
XLogP3.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155544495) is (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QHRUDKNIDPFYOB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-7-9-16(10-8-14)19-12-11-18(21(23)24)20(22(19)27(3,25)26)17-6-4-5-15(2)13-17/h4-11,13,19-20H,12H2,1-3H3,(H,23,24)/t19-,20-/m0/s1.
What are the key properties of (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(3-methylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155544495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).