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

C26H24ClNO4S — CID 25102744

IUPAC(2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C26H24ClNO4S/c1-17-6-12-22(13-7-17)33(31,32)28-24(20-5-3-4-18(2)16-20)15-14-23(26(29)30)25(28)19-8-10-21(27)11-9-19/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyXHMCZCORZMBXGX-DQEYMECFSA-N
MW482.00 g/mol
LogP5.84
Rot. Bonds5

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

(2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102744) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102744
Molecular FormulaC26H24ClNO4S
Molecular Weight482.00 g/mol
Exact Mass481.11
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C26H24ClNO4S/c1-17-6-12-22(13-7-17)33(31,32)28-24(20-5-3-4-18(2)16-20)15-14-23(26(29)30)25(28)19-8-10-21(27)11-9-19/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyXHMCZCORZMBXGX-DQEYMECFSA-N
XLogP5.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102744) is (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is XHMCZCORZMBXGX-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-17-6-12-22(13-7-17)33(31,32)28-24(20-5-3-4-18(2)16-20)15-14-23(26(29)30)25(28)19-8-10-21(27)11-9-19/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 482.00 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).