2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

C22H33FN4O3S — CID 155429351

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
SMILESCNCc1cc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)nn1C(C)C
InChIInChI=1S/C22H33FN4O3S/c1-13(2)18-8-16(23)9-19(14(3)4)20(18)11-21(28)26-31(29,30)22-10-17(12-24-7)27(25-22)15(5)6/h8-10,13-15,24H,11-12H2,1-7H3,(H,26,28)
InChIKeyJGEVEAHYLCNJJA-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.62
Rot. Bonds9

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (PubChem CID 155429351) has the molecular formula C22H33FN4O3S and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
PubChem CID155429351
Molecular FormulaC22H33FN4O3S
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
SMILESCNCc1cc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)nn1C(C)C
InChIInChI=1S/C22H33FN4O3S/c1-13(2)18-8-16(23)9-19(14(3)4)20(18)11-21(28)26-31(29,30)22-10-17(12-24-7)27(25-22)15(5)6/h8-10,13-15,24H,11-12H2,1-7H3,(H,26,28)
InChIKeyJGEVEAHYLCNJJA-UHFFFAOYSA-N
XLogP3.62
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (CID 155429351) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is CNCc1cc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)nn1C(C)C.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The InChIKey is JGEVEAHYLCNJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3S/c1-13(2)18-8-16(23)9-19(14(3)4)20(18)11-21(28)26-31(29,30)22-10-17(12-24-7)27(25-22)15(5)6/h8-10,13-15,24H,11-12H2,1-7H3,(H,26,28).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 452.60 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 155429351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).