3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

C22H23FN4O6S — CID 30837391

IUPAC3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c1
InChIInChI=1S/C22H23FN4O6S/c1-32-16-4-6-19(33-2)20(12-16)34(30,31)27-9-7-25(8-10-27)21(28)13-26-14-24-18-5-3-15(23)11-17(18)22(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeySLJZSHHLLJEMFT-UHFFFAOYSA-N
MW490.51 g/mol
LogP1.09
Rot. Bonds6

About 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (PubChem CID 30837391) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
PubChem CID30837391
Molecular FormulaC22H23FN4O6S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c1
InChIInChI=1S/C22H23FN4O6S/c1-32-16-4-6-19(33-2)20(12-16)34(30,31)27-9-7-25(8-10-27)21(28)13-26-14-24-18-5-3-15(23)11-17(18)22(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeySLJZSHHLLJEMFT-UHFFFAOYSA-N
XLogP1.09
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27022926
6-fluoro-3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 30836403
6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30840113
3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 46587886
6-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 46581608
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55702620
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
2-[4-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30837051
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methylquinazolin-4-one
CID 46484257
6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30837290

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (CID 30837391) is 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c1.
What is the InChIKey of 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The InChIKey is SLJZSHHLLJEMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-32-16-4-6-19(33-2)20(12-16)34(30,31)27-9-7-25(8-10-27)21(28)13-26-14-24-18-5-3-15(23)11-17(18)22(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one has a molecular weight of 490.51 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 30837391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).