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

C23H27NO4S — CID 155513924

IUPAC(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C23H27NO4S/c1-23(2,3)18-12-10-17(11-13-18)21-19(22(25)26)14-15-20(24(21)29(4,27)28)16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyKRGVSLHSFHLNAO-SFTDATJTSA-N
MW413.54 g/mol
LogP4.44
Rot. Bonds4

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

(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155513924) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155513924
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)c1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C23H27NO4S/c1-23(2,3)18-12-10-17(11-13-18)21-19(22(25)26)14-15-20(24(21)29(4,27)28)16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyKRGVSLHSFHLNAO-SFTDATJTSA-N
XLogP4.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 73299585
(2S,6S)-2,6-bis(p-tolyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655919
(2S,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102618
(2S,6S)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102705
(2S,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263535

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155513924) is (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CC(C)(C)c1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is KRGVSLHSFHLNAO-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-23(2,3)18-12-10-17(11-13-18)21-19(22(25)26)14-15-20(24(21)29(4,27)28)16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 413.54 g/mol, XLogP of 4.44, 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)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155513924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).