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

C27H26ClNO5S — CID 25102630

IUPAC(2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-3-34-22-12-8-19(9-13-22)25-17-16-24(27(30)31)26(20-6-10-21(28)11-7-20)29(25)35(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1
InChIKeyNPQPXFDRFRGCBJ-UIOOFZCWSA-N
MW512.03 g/mol
LogP5.94
Rot. Bonds7

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

(2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102630) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102630
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-3-34-22-12-8-19(9-13-22)25-17-16-24(27(30)31)26(20-6-10-21(28)11-7-20)29(25)35(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1
InChIKeyNPQPXFDRFRGCBJ-UIOOFZCWSA-N
XLogP5.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102630) is (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is NPQPXFDRFRGCBJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-3-34-22-12-8-19(9-13-22)25-17-16-24(27(30)31)26(20-6-10-21(28)11-7-20)29(25)35(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 512.03 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).