4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one

C18H22FN3O4S — CID 67193602

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one
SMILESCCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(F)cc3)c(=O)c2O)CC1
InChIInChI=1S/C18H22FN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3
InChIKeyIDKXTQQVAJZZJA-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.07
Rot. Bonds5

About 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one

4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one (PubChem CID 67193602) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one
PubChem CID67193602
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one
SMILESCCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(F)cc3)c(=O)c2O)CC1
InChIInChI=1S/C18H22FN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3
InChIKeyIDKXTQQVAJZZJA-UHFFFAOYSA-N
XLogP1.07
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one (CID 67193602) is 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one is CCN1CCN(Cc2ccn(S(=O)(=O)c3ccc(F)cc3)c(=O)c2O)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one?
The InChIKey is IDKXTQQVAJZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-2-20-9-11-21(12-10-20)13-14-7-8-22(18(24)17(14)23)27(25,26)16-5-3-15(19)4-6-16/h3-8,23H,2,9-13H2,1H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one?
4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one has a molecular weight of 395.46 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-fluorophenyl)sulfonyl-3-hydroxypyridin-2-one is sourced from PubChem (CID 67193602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).