ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate

C27H28N2O6S — CID 69285111

IUPACethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)c(CC3CCC(=O)C3)c2)nc1
InChIInChI=1S/C27H28N2O6S/c1-3-34-27(31)19-5-13-26(28-17-19)29-21-6-12-25(20(16-21)14-18-4-7-22(30)15-18)35-23-8-10-24(11-9-23)36(2,32)33/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,28,29)
InChIKeyVUCLCUWWVKKNIL-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.11
Rot. Bonds9

About ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate

ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate (PubChem CID 69285111) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate
PubChem CID69285111
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Nameethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)c(CC3CCC(=O)C3)c2)nc1
InChIInChI=1S/C27H28N2O6S/c1-3-34-27(31)19-5-13-26(28-17-19)29-21-6-12-25(20(16-21)14-18-4-7-22(30)15-18)35-23-8-10-24(11-9-23)36(2,32)33/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,28,29)
InChIKeyVUCLCUWWVKKNIL-UHFFFAOYSA-N
XLogP5.11
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate (CID 69285111) is ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)c(CC3CCC(=O)C3)c2)nc1.
What is the InChIKey of ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate?
The InChIKey is VUCLCUWWVKKNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-3-34-27(31)19-5-13-26(28-17-19)29-21-6-12-25(20(16-21)14-18-4-7-22(30)15-18)35-23-8-10-24(11-9-23)36(2,32)33/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,28,29).
What are the key properties of ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate?
ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-methylsulfonylphenoxy)-3-[(3-oxocyclopentyl)methyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 69285111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).