6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

C21H20FN5O6S — CID 30837290

IUPAC6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20FN5O6S/c1-34(32,33)15-3-5-18(19(11-15)27(30)31)24-6-8-25(9-7-24)20(28)12-26-13-23-17-4-2-14(22)10-16(17)21(26)29/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyXRZSOOHYKYLPGJ-UHFFFAOYSA-N
MW489.49 g/mol
LogP1.20
Rot. Bonds5

About 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 30837290) has the molecular formula C21H20FN5O6S and a molecular weight of 489.49 g/mol. Its IUPAC name is 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID30837290
Molecular FormulaC21H20FN5O6S
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20FN5O6S/c1-34(32,33)15-3-5-18(19(11-15)27(30)31)24-6-8-25(9-7-24)20(28)12-26-13-23-17-4-2-14(22)10-16(17)21(26)29/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyXRZSOOHYKYLPGJ-UHFFFAOYSA-N
XLogP1.20
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30840113
6-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 46581608
6-fluoro-3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 30836403
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
2-[4-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30837051
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 30837290) is 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is CS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is XRZSOOHYKYLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O6S/c1-34(32,33)15-3-5-18(19(11-15)27(30)31)24-6-8-25(9-7-24)20(28)12-26-13-23-17-4-2-14(22)10-16(17)21(26)29/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 489.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 30837290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).