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

C26H24FNO4S — CID 25102605

IUPAC(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C26H24FNO4S/c1-17-10-12-20(13-11-17)33(31,32)28-24(19-7-5-6-18(2)16-19)15-14-22(26(29)30)25(28)21-8-3-4-9-23(21)27/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeySSTMHUKONMRZBC-DQEYMECFSA-N
MW465.55 g/mol
LogP5.33
Rot. Bonds5

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

(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102605) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102605
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C26H24FNO4S/c1-17-10-12-20(13-11-17)33(31,32)28-24(19-7-5-6-18(2)16-19)15-14-22(26(29)30)25(28)21-8-3-4-9-23(21)27/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeySSTMHUKONMRZBC-DQEYMECFSA-N
XLogP5.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102605) is (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1.
What is the InChIKey of (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is SSTMHUKONMRZBC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-17-10-12-20(13-11-17)33(31,32)28-24(19-7-5-6-18(2)16-19)15-14-22(26(29)30)25(28)21-8-3-4-9-23(21)27/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).