2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide

C27H31FN2O4S — CID 155463731

IUPAC2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)C)cc2C)ccn1
InChIInChI=1S/C27H31FN2O4S/c1-16(2)19-7-8-25(18(5)11-19)35(32,33)30-26(31)15-24-22(17(3)4)13-21(28)14-23(24)20-9-10-29-27(12-20)34-6/h7-14,16-17H,15H2,1-6H3,(H,30,31)
InChIKeyWNAXVUTZELFXQC-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.50
Rot. Bonds8

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 155463731) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide
PubChem CID155463731
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)C)cc2C)ccn1
InChIInChI=1S/C27H31FN2O4S/c1-16(2)19-7-8-25(18(5)11-19)35(32,33)30-26(31)15-24-22(17(3)4)13-21(28)14-23(24)20-9-10-29-27(12-20)34-6/h7-14,16-17H,15H2,1-6H3,(H,30,31)
InChIKeyWNAXVUTZELFXQC-UHFFFAOYSA-N
XLogP5.50
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide (CID 155463731) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)C)cc2C)ccn1.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide?
The InChIKey is WNAXVUTZELFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-16(2)19-7-8-25(18(5)11-19)35(32,33)30-26(31)15-24-22(17(3)4)13-21(28)14-23(24)20-9-10-29-27(12-20)34-6/h7-14,16-17H,15H2,1-6H3,(H,30,31).
What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide?
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 498.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 155463731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).