2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide

C21H26FN3O5S — CID 166048001

IUPAC2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)no1
InChIInChI=1S/C21H26FN3O5S/c1-11(2)14-7-13(10-23)20(22)19(12(3)4)15(14)8-17(26)25-31(28,29)18-9-16(24-30-18)21(5,6)27/h7,9,11-12,27H,8H2,1-6H3,(H,25,26)
InChIKeyYMSGSQQBRZUPJR-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide

2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide (PubChem CID 166048001) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
PubChem CID166048001
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)no1
InChIInChI=1S/C21H26FN3O5S/c1-11(2)14-7-13(10-23)20(22)19(12(3)4)15(14)8-17(26)25-31(28,29)18-9-16(24-30-18)21(5,6)27/h7,9,11-12,27H,8H2,1-6H3,(H,25,26)
InChIKeyYMSGSQQBRZUPJR-UHFFFAOYSA-N
XLogP3.21
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 158443671
N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358960
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 138574785
2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
CID 162500430
1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 156697115
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide
CID 163479274
4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
CID 162500440
N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane
CID 159044131
2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-5-yl]sulfonylacetamide
CID 155463998

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide?
The IUPAC name of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide (CID 166048001) is 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide.
What is the SMILES notation for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide?
The canonical SMILES for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide is CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)no1.
What is the InChIKey of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide?
The InChIKey is YMSGSQQBRZUPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-11(2)14-7-13(10-23)20(22)19(12(3)4)15(14)8-17(26)25-31(28,29)18-9-16(24-30-18)21(5,6)27/h7,9,11-12,27H,8H2,1-6H3,(H,25,26).
What are the key properties of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide?
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide is sourced from PubChem (CID 166048001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).