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

C23H31FN2O5S — CID 155433761

IUPAC2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1
InChIInChI=1S/C23H31FN2O5S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27)
InChIKeyYTSXLTCQSJNIIH-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.56
Rot. Bonds10

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

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide (PubChem CID 155433761) has the molecular formula C23H31FN2O5S and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide
PubChem CID155433761
Molecular FormulaC23H31FN2O5S
Molecular Weight466.58 g/mol
Exact Mass466.19
IUPAC Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1
InChIInChI=1S/C23H31FN2O5S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27)
InChIKeyYTSXLTCQSJNIIH-UHFFFAOYSA-N
XLogP3.56
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-hydroxy-4-methylpentyl)sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide (CID 155433761) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide?
The InChIKey is YTSXLTCQSJNIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O5S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27).
What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide?
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide has a molecular weight of 466.58 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-hydroxy-4-methylpentyl)sulfonylacetamide is sourced from PubChem (CID 155433761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).