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

C26H25NO4S — CID 6609993

IUPAC(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-18-8-12-20(13-9-18)24-17-16-23(26(28)29)25(21-6-4-3-5-7-21)27(24)32(30,31)22-14-10-19(2)11-15-22/h3-16,24-25H,17H2,1-2H3,(H,28,29)/t24-,25-/m0/s1
InChIKeySHPJCMOHFSYGLX-DQEYMECFSA-N
MW447.56 g/mol
LogP5.19
Rot. Bonds5

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

(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 6609993) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID6609993
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-18-8-12-20(13-9-18)24-17-16-23(26(28)29)25(21-6-4-3-5-7-21)27(24)32(30,31)22-14-10-19(2)11-15-22/h3-16,24-25H,17H2,1-2H3,(H,28,29)/t24-,25-/m0/s1
InChIKeySHPJCMOHFSYGLX-DQEYMECFSA-N
XLogP5.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 6609993) is (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is SHPJCMOHFSYGLX-DQEYMECFSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18-8-12-20(13-9-18)24-17-16-23(26(28)29)25(21-6-4-3-5-7-21)27(24)32(30,31)22-14-10-19(2)11-15-22/h3-16,24-25H,17H2,1-2H3,(H,28,29)/t24-,25-/m0/s1.
What are the key properties of (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 447.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 6609993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).