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

C26H24ClNO4S — CID 59234791

IUPAC(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1cccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C26H24ClNO4S/c1-17-6-5-8-20(16-17)25-22(26(29)30)14-15-23(19-10-12-21(27)13-11-19)28(25)33(31,32)24-9-4-3-7-18(24)2/h3-14,16,23,25H,15H2,1-2H3,(H,29,30)/t23-,25-/m0/s1
InChIKeyWROTYTPCMSHGMT-ZCYQVOJMSA-N
MW482.00 g/mol
LogP5.84
Rot. Bonds5

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

(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 59234791) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID59234791
Molecular FormulaC26H24ClNO4S
Molecular Weight482.00 g/mol
Exact Mass481.11
IUPAC Name(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1cccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C26H24ClNO4S/c1-17-6-5-8-20(16-17)25-22(26(29)30)14-15-23(19-10-12-21(27)13-11-19)28(25)33(31,32)24-9-4-3-7-18(24)2/h3-14,16,23,25H,15H2,1-2H3,(H,29,30)/t23-,25-/m0/s1
InChIKeyWROTYTPCMSHGMT-ZCYQVOJMSA-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)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 59234791) is (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1cccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)c1.
What is the InChIKey of (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is WROTYTPCMSHGMT-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-17-6-5-8-20(16-17)25-22(26(29)30)14-15-23(19-10-12-21(27)13-11-19)28(25)33(31,32)24-9-4-3-7-18(24)2/h3-14,16,23,25H,15H2,1-2H3,(H,29,30)/t23-,25-/m0/s1.
What are the key properties of (2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-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)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 59234791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).