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

C20H20FNO4S — CID 155568674

IUPAC(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H20FNO4S/c1-13-6-8-14(9-7-13)18-11-10-17(20(23)24)19(22(18)27(2,25)26)15-4-3-5-16(21)12-15/h3-10,12,18-19H,11H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyCDPHEAAHVOMXRM-OALUTQOASA-N
MW389.45 g/mol
LogP3.59
Rot. Bonds4

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

(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155568674) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155568674
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(C)(=O)=O)cc1
InChIInChI=1S/C20H20FNO4S/c1-13-6-8-14(9-7-13)18-11-10-17(20(23)24)19(22(18)27(2,25)26)15-4-3-5-16(21)12-15/h3-10,12,18-19H,11H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyCDPHEAAHVOMXRM-OALUTQOASA-N
XLogP3.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
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,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605
(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-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155568674) is (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(3-fluorophenyl)-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(F)c3)N2S(C)(=O)=O)cc1.
What is the InChIKey of (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is CDPHEAAHVOMXRM-OALUTQOASA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-13-6-8-14(9-7-13)18-11-10-17(20(23)24)19(22(18)27(2,25)26)15-4-3-5-16(21)12-15/h3-10,12,18-19H,11H2,1-2H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.59, 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-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155568674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).