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

C27H27NO6S — CID 25102616

IUPAC(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27NO6S/c1-18-9-12-21(13-10-18)35(31,32)28-23(20-11-16-24(33-2)25(17-20)34-3)15-14-22(27(29)30)26(28)19-7-5-4-6-8-19/h4-14,16-17,23,26H,15H2,1-3H3,(H,29,30)/t23-,26-/m0/s1
InChIKeyIAEFDJYDJXHWDQ-OZXSUGGESA-N
MW493.58 g/mol
LogP4.90
Rot. Bonds7

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

(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102616) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102616
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27NO6S/c1-18-9-12-21(13-10-18)35(31,32)28-23(20-11-16-24(33-2)25(17-20)34-3)15-14-22(27(29)30)26(28)19-7-5-4-6-8-19/h4-14,16-17,23,26H,15H2,1-3H3,(H,29,30)/t23-,26-/m0/s1
InChIKeyIAEFDJYDJXHWDQ-OZXSUGGESA-N
XLogP4.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.90
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
4-[2-(3,4-Dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610131
(2R,3R,4S)-1-[2-(Benzenesulfonyl-propyl-amino)-ethyl]-4-benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10745564
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-{2-[propyl-(toluene-4-sulfonyl)-amino]-ethyl}-pyrrolidine-3-carboxylic acid
CID 10817057
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102616) is (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is IAEFDJYDJXHWDQ-OZXSUGGESA-N. The full InChI is InChI=1S/C27H27NO6S/c1-18-9-12-21(13-10-18)35(31,32)28-23(20-11-16-24(33-2)25(17-20)34-3)15-14-22(27(29)30)26(28)19-7-5-4-6-8-19/h4-14,16-17,23,26H,15H2,1-3H3,(H,29,30)/t23-,26-/m0/s1.
What are the key properties of (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 493.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).