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

C27H27NO4S — CID 16655919

IUPAC(2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO4S/c1-18-4-10-21(11-5-18)25-17-16-24(27(29)30)26(22-12-6-19(2)7-13-22)28(25)33(31,32)23-14-8-20(3)9-15-23/h4-16,25-26H,17H2,1-3H3,(H,29,30)/t25-,26-/m0/s1
InChIKeyUISHUNPHVMRCGL-UIOOFZCWSA-N
MW461.58 g/mol
LogP5.50
Rot. Bonds5

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

(2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16655919) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID16655919
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name(2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO4S/c1-18-4-10-21(11-5-18)25-17-16-24(27(29)30)26(22-12-6-19(2)7-13-22)28(25)33(31,32)23-14-8-20(3)9-15-23/h4-16,25-26H,17H2,1-3H3,(H,29,30)/t25-,26-/m0/s1
InChIKeyUISHUNPHVMRCGL-UIOOFZCWSA-N
XLogP5.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16655919) is (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is UISHUNPHVMRCGL-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-18-4-10-21(11-5-18)25-17-16-24(27(29)30)26(22-12-6-19(2)7-13-22)28(25)33(31,32)23-14-8-20(3)9-15-23/h4-16,25-26H,17H2,1-3H3,(H,29,30)/t25-,26-/m0/s1.
What are the key properties of (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 461.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16655919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).