ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate

C29H29NO4S — CID 101269461

IUPACethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C29H29NO4S/c1-5-34-29(31)26-18-19-27(23-12-6-20(2)7-13-23)30(28(26)24-14-8-21(3)9-15-24)35(32,33)25-16-10-22(4)11-17-25/h6-19,28H,5H2,1-4H3
InChIKeyRPUUKPKHRIJXHW-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.89
Rot. Bonds6

About ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate

ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate (PubChem CID 101269461) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
PubChem CID101269461
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Nameethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C29H29NO4S/c1-5-34-29(31)26-18-19-27(23-12-6-20(2)7-13-23)30(28(26)24-14-8-21(3)9-15-24)35(32,33)25-16-10-22(4)11-17-25/h6-19,28H,5H2,1-4H3
InChIKeyRPUUKPKHRIJXHW-UHFFFAOYSA-N
XLogP5.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate (CID 101269461) is ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate is CCOC(=O)C1=CC=C(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The InChIKey is RPUUKPKHRIJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-5-34-29(31)26-18-19-27(23-12-6-20(2)7-13-23)30(28(26)24-14-8-21(3)9-15-24)35(32,33)25-16-10-22(4)11-17-25/h6-19,28H,5H2,1-4H3.
What are the key properties of ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 101269461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).