2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide

C28H33FN2O4S — CID 138574784

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(-c2ccncc2)cc(C(C)(C)O)c1
InChIInChI=1S/C28H33FN2O4S/c1-17(2)24-14-22(29)15-25(18(3)4)26(24)16-27(32)31-36(34,35)23-12-20(19-7-9-30-10-8-19)11-21(13-23)28(5,6)33/h7-15,17-18,33H,16H2,1-6H3,(H,31,32)
InChIKeyGCYWONDQVIWKRP-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.41
Rot. Bonds8

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide (PubChem CID 138574784) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide
PubChem CID138574784
Molecular FormulaC28H33FN2O4S
Molecular Weight512.65 g/mol
Exact Mass512.21
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(-c2ccncc2)cc(C(C)(C)O)c1
InChIInChI=1S/C28H33FN2O4S/c1-17(2)24-14-22(29)15-25(18(3)4)26(24)16-27(32)31-36(34,35)23-12-20(19-7-9-30-10-8-19)11-21(13-23)28(5,6)33/h7-15,17-18,33H,16H2,1-6H3,(H,31,32)
InChIKeyGCYWONDQVIWKRP-UHFFFAOYSA-N
XLogP5.41
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide (CID 138574784) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(-c2ccncc2)cc(C(C)(C)O)c1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide?
The InChIKey is GCYWONDQVIWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-17(2)24-14-22(29)15-25(18(3)4)26(24)16-27(32)31-36(34,35)23-12-20(19-7-9-30-10-8-19)11-21(13-23)28(5,6)33/h7-15,17-18,33H,16H2,1-6H3,(H,31,32).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide has a molecular weight of 512.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)-5-pyridin-4-ylphenyl]sulfonylacetamide is sourced from PubChem (CID 138574784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).