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

C20H18FN5O6S — CID 30840113

IUPAC6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(F)cc2c1=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18FN5O6S/c21-14-1-6-18-17(11-14)20(28)24(13-22-18)12-19(27)23-7-9-25(10-8-23)33(31,32)16-4-2-15(3-5-16)26(29)30/h1-6,11,13H,7-10,12H2
InChIKeyOLVJCUFNINDBBL-UHFFFAOYSA-N
MW475.46 g/mol
LogP0.98
Rot. Bonds5

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

6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 30840113) has the molecular formula C20H18FN5O6S and a molecular weight of 475.46 g/mol. Its IUPAC name is 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID30840113
Molecular FormulaC20H18FN5O6S
Molecular Weight475.46 g/mol
Exact Mass475.10
IUPAC Name6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(F)cc2c1=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18FN5O6S/c21-14-1-6-18-17(11-14)20(28)24(13-22-18)12-19(27)23-7-9-25(10-8-23)33(31,32)16-4-2-15(3-5-16)26(29)30/h1-6,11,13H,7-10,12H2
InChIKeyOLVJCUFNINDBBL-UHFFFAOYSA-N
XLogP0.98
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 30836403
6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30837290
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
6-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 46581608
2-[4-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30837051
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 43059517
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
N-(3-morpholin-4-ylsulfonylphenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55307287
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 55582449

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 30840113) is 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is OLVJCUFNINDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O6S/c21-14-1-6-18-17(11-14)20(28)24(13-22-18)12-19(27)23-7-9-25(10-8-23)33(31,32)16-4-2-15(3-5-16)26(29)30/h1-6,11,13H,7-10,12H2.
What are the key properties of 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 475.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 30840113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).