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

C28H29NO4S — CID 25102618

IUPAC(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H29NO4S/c1-19(2)21-11-13-22(14-12-21)26-18-17-25(28(30)31)27(23-7-5-4-6-8-23)29(26)34(32,33)24-15-9-20(3)10-16-24/h4-17,19,26-27H,18H2,1-3H3,(H,30,31)/t26-,27-/m0/s1
InChIKeyXZDALVTXQRBYSJ-SVBPBHIXSA-N
MW475.61 g/mol
LogP6.01
Rot. Bonds6

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

(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102618) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102618
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H29NO4S/c1-19(2)21-11-13-22(14-12-21)26-18-17-25(28(30)31)27(23-7-5-4-6-8-23)29(26)34(32,33)24-15-9-20(3)10-16-24/h4-17,19,26-27H,18H2,1-3H3,(H,30,31)/t26-,27-/m0/s1
InChIKeyXZDALVTXQRBYSJ-SVBPBHIXSA-N
XLogP6.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102618) is (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is XZDALVTXQRBYSJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-19(2)21-11-13-22(14-12-21)26-18-17-25(28(30)31)27(23-7-5-4-6-8-23)29(26)34(32,33)24-15-9-20(3)10-16-24/h4-17,19,26-27H,18H2,1-3H3,(H,30,31)/t26-,27-/m0/s1.
What are the key properties of (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).