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

C26H25NO5S — CID 25102777

IUPAC(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H25NO5S/c1-18-11-13-22(14-12-18)33(30,31)27-24(20-9-6-10-21(17-20)32-2)16-15-23(26(28)29)25(27)19-7-4-3-5-8-19/h3-15,17,24-25H,16H2,1-2H3,(H,28,29)/t24-,25-/m0/s1
InChIKeyPXEWDGDHGQLXNT-DQEYMECFSA-N
MW463.56 g/mol
LogP4.89
Rot. Bonds6

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

(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102777) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102777
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H25NO5S/c1-18-11-13-22(14-12-18)33(30,31)27-24(20-9-6-10-21(17-20)32-2)16-15-23(26(28)29)25(27)19-7-4-3-5-8-19/h3-15,17,24-25H,16H2,1-2H3,(H,28,29)/t24-,25-/m0/s1
InChIKeyPXEWDGDHGQLXNT-DQEYMECFSA-N
XLogP4.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102777) is (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is PXEWDGDHGQLXNT-DQEYMECFSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-18-11-13-22(14-12-18)33(30,31)27-24(20-9-6-10-21(17-20)32-2)16-15-23(26(28)29)25(27)19-7-4-3-5-8-19/h3-15,17,24-25H,16H2,1-2H3,(H,28,29)/t24-,25-/m0/s1.
What are the key properties of (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).