N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide

C22H22FN3O4S — CID 53073678

IUPACN-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-15(2)17-5-9-19(10-6-17)31(29,30)21-11-12-22(28)26(25-21)14-20(27)24-13-16-3-7-18(23)8-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyOKJOLXIYKGMWEV-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.65
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide (PubChem CID 53073678) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide
PubChem CID53073678
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O4S/c1-15(2)17-5-9-19(10-6-17)31(29,30)21-11-12-22(28)26(25-21)14-20(27)24-13-16-3-7-18(23)8-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyOKJOLXIYKGMWEV-UHFFFAOYSA-N
XLogP2.65
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide (CID 53073678) is N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide is CC(C)c1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide?
The InChIKey is OKJOLXIYKGMWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-15(2)17-5-9-19(10-6-17)31(29,30)21-11-12-22(28)26(25-21)14-20(27)24-13-16-3-7-18(23)8-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide has a molecular weight of 443.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[6-oxo-3-(4-propan-2-ylphenyl)sulfonylpyridazin-1-yl]acetamide is sourced from PubChem (CID 53073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).