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

C26H24ClNO5S — CID 25102636

IUPAC(2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H24ClNO5S/c1-17-6-12-22(13-7-17)34(31,32)28-24(19-4-3-5-21(16-19)33-2)15-14-23(26(29)30)25(28)18-8-10-20(27)11-9-18/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyBKXUADXCBNIJFD-DQEYMECFSA-N
MW498.00 g/mol
LogP5.55
Rot. Bonds6

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

(2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102636) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102636
Molecular FormulaC26H24ClNO5S
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H24ClNO5S/c1-17-6-12-22(13-7-17)34(31,32)28-24(19-4-3-5-21(16-19)33-2)15-14-23(26(29)30)25(28)18-8-10-20(27)11-9-18/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyBKXUADXCBNIJFD-DQEYMECFSA-N
XLogP5.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102636) is (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is BKXUADXCBNIJFD-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-17-6-12-22(13-7-17)34(31,32)28-24(19-4-3-5-21(16-19)33-2)15-14-23(26(29)30)25(28)18-8-10-20(27)11-9-18/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-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 498.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).