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

C21H23NO6S — CID 25102610

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H23NO6S/c1-14-4-8-17(9-5-14)29(25,26)22-13-16(21(23)24)6-10-18(22)15-7-11-19(27-2)20(12-15)28-3/h4-9,11-12,18H,10,13H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyJJWPBSPURNQOPM-SFHVURJKSA-N
MW417.48 g/mol
LogP3.16
Rot. Bonds6

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

(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102610) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102610
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H23NO6S/c1-14-4-8-17(9-5-14)29(25,26)22-13-16(21(23)24)6-10-18(22)15-7-11-19(27-2)20(12-15)28-3/h4-9,11-12,18H,10,13H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyJJWPBSPURNQOPM-SFHVURJKSA-N
XLogP3.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.16
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
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,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
(2S,6S)-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102634
(2S,6R)-6-(2-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102610) is (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is JJWPBSPURNQOPM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14-4-8-17(9-5-14)29(25,26)22-13-16(21(23)24)6-10-18(22)15-7-11-19(27-2)20(12-15)28-3/h4-9,11-12,18H,10,13H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 417.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).