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

C29H31NO4S — CID 74981493

IUPAC6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)=CCC(c3ccc(C(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO4S/c1-19(2)22-11-13-23(14-12-22)27-18-17-26(29(31)32)28(24-9-5-20(3)6-10-24)30(27)35(33,34)25-15-7-21(4)8-16-25/h5-17,19,27-28H,18H2,1-4H3,(H,31,32)
InChIKeyFNMQTYXWYJUSNI-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.31
Rot. Bonds6

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

6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 74981493) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID74981493
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)=CCC(c3ccc(C(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO4S/c1-19(2)22-11-13-23(14-12-22)27-18-17-26(29(31)32)28(24-9-5-20(3)6-10-24)30(27)35(33,34)25-15-7-21(4)8-16-25/h5-17,19,27-28H,18H2,1-4H3,(H,31,32)
InChIKeyFNMQTYXWYJUSNI-UHFFFAOYSA-N
XLogP6.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 74981493) is 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(C2C(C(=O)O)=CCC(c3ccc(C(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is FNMQTYXWYJUSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-19(2)22-11-13-23(14-12-22)27-18-17-26(29(31)32)28(24-9-5-20(3)6-10-24)30(27)35(33,34)25-15-7-21(4)8-16-25/h5-17,19,27-28H,18H2,1-4H3,(H,31,32).
What are the key properties of 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 489.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 74981493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).