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

C27H26FNO6S — CID 25102602

IUPAC(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H26FNO6S/c1-17-8-11-19(12-9-17)36(32,33)29-23(18-10-15-24(34-2)25(16-18)35-3)14-13-21(27(30)31)26(29)20-6-4-5-7-22(20)28/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1
InChIKeyRNQSLEMXNUXUSP-OZXSUGGESA-N
MW511.57 g/mol
LogP5.04
Rot. Bonds7

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

(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102602) has the molecular formula C27H26FNO6S and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102602
Molecular FormulaC27H26FNO6S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H26FNO6S/c1-17-8-11-19(12-9-17)36(32,33)29-23(18-10-15-24(34-2)25(16-18)35-3)14-13-21(27(30)31)26(29)20-6-4-5-7-22(20)28/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1
InChIKeyRNQSLEMXNUXUSP-OZXSUGGESA-N
XLogP5.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Dimethoxy-beta-[[(4-methylphenyl)sulfonyl]amino]benzenepropanoic acid
CID 651622
3-(4-Ethoxy-3-methoxyphenyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 3237468
3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]benzoic acid
CID 3292097
4-(N-benzyl-N-(4-methoxybenzyl)sulfamoyl)benzoic acid
CID 3170441
ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610131
(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655922
(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656084
(2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656524
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102604
(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102608
(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102613
(2S,6S)-6-(4-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102627

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102602) is (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is RNQSLEMXNUXUSP-OZXSUGGESA-N. The full InChI is InChI=1S/C27H26FNO6S/c1-17-8-11-19(12-9-17)36(32,33)29-23(18-10-15-24(34-2)25(16-18)35-3)14-13-21(27(30)31)26(29)20-6-4-5-7-22(20)28/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1.
What are the key properties of (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(3,4-dimethoxyphenyl)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).