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

C21H23NO5S — CID 25102608

IUPAC(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-3-27-18-9-6-16(7-10-18)20-13-8-17(21(23)24)14-22(20)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyCKEPQPIYXHXWEK-FQEVSTJZSA-N
MW401.48 g/mol
LogP3.54
Rot. Bonds6

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

(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102608) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102608
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-3-27-18-9-6-16(7-10-18)20-13-8-17(21(23)24)14-22(20)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyCKEPQPIYXHXWEK-FQEVSTJZSA-N
XLogP3.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
CID 2443717
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
2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747485
(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)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102630
(2S,6R)-6-(2-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102729
(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102731
(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102777
(2S,6S)-2-(3-methoxyphenyl)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263539
(2S,5S)-1-(benzenesulfonyl)-5-tert-butyl-2-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 44263595
4-[Benzyl-[(4-phenoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 72735974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102608) is (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is CKEPQPIYXHXWEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-27-18-9-6-16(7-10-18)20-13-8-17(21(23)24)14-22(20)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).