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

C24H29NO4S — CID 155548545

IUPAC(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO4S/c1-16-6-8-17(9-7-16)21-15-14-20(23(26)27)22(25(21)30(5,28)29)18-10-12-19(13-11-18)24(2,3)4/h6-14,21-22H,15H2,1-5H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyBQZNKBITSVFTDT-VXKWHMMOSA-N
MW427.57 g/mol
LogP4.75
Rot. Bonds4

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

(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155548545) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155548545
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO4S/c1-16-6-8-17(9-7-16)21-15-14-20(23(26)27)22(25(21)30(5,28)29)18-10-12-19(13-11-18)24(2,3)4/h6-14,21-22H,15H2,1-5H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyBQZNKBITSVFTDT-VXKWHMMOSA-N
XLogP4.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.75
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-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155548545) is (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is BQZNKBITSVFTDT-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-16-6-8-17(9-7-16)21-15-14-20(23(26)27)22(25(21)30(5,28)29)18-10-12-19(13-11-18)24(2,3)4/h6-14,21-22H,15H2,1-5H3,(H,26,27)/t21-,22-/m0/s1.
What are the key properties of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 4.75, 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-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155548545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).