2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide

C22H23FN4O3S — CID 90312931

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H23FN4O3S/c1-3-27(4-2)21(28)14-31(29,30)20-8-6-5-7-18(20)15-9-10-17(19(23)11-15)16-12-25-22(24)26-13-16/h5-13H,3-4,14H2,1-2H3,(H2,24,25,26)
InChIKeyIEXWEDFKPAJBEW-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide (PubChem CID 90312931) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide
PubChem CID90312931
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H23FN4O3S/c1-3-27(4-2)21(28)14-31(29,30)20-8-6-5-7-18(20)15-9-10-17(19(23)11-15)16-12-25-22(24)26-13-16/h5-13H,3-4,14H2,1-2H3,(H2,24,25,26)
InChIKeyIEXWEDFKPAJBEW-UHFFFAOYSA-N
XLogP3.17
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide (CID 90312931) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide is CCN(CC)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide?
The InChIKey is IEXWEDFKPAJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-27(4-2)21(28)14-31(29,30)20-8-6-5-7-18(20)15-9-10-17(19(23)11-15)16-12-25-22(24)26-13-16/h5-13H,3-4,14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide has a molecular weight of 442.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N,N-diethylacetamide is sourced from PubChem (CID 90312931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).