3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one

C25H20F2N4O4S — CID 39966533

IUPAC3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
SMILESO=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H20F2N4O4S/c26-18-7-10-23(21(27)15-18)36(34,35)30-13-11-29(12-14-30)24(32)17-5-8-19(9-6-17)31-16-28-22-4-2-1-3-20(22)25(31)33/h1-10,15-16H,11-14H2
InChIKeyOSXIPCOQCQTINH-UHFFFAOYSA-N
MW510.52 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one

3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one (PubChem CID 39966533) has the molecular formula C25H20F2N4O4S and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
PubChem CID39966533
Molecular FormulaC25H20F2N4O4S
Molecular Weight510.52 g/mol
Exact Mass510.12
IUPAC Name3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
SMILESO=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H20F2N4O4S/c26-18-7-10-23(21(27)15-18)36(34,35)30-13-11-29(12-14-30)24(32)17-5-8-19(9-6-17)31-16-28-22-4-2-1-3-20(22)25(31)33/h1-10,15-16H,11-14H2
InChIKeyOSXIPCOQCQTINH-UHFFFAOYSA-N
XLogP2.81
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681800
3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 42918205
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 26381982
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 31425892
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17438768
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-phenylmethoxy-4-pyridinyl)methanone
CID 55997871
(2-cyclopropylquinolin-4-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31425869
3-[4-[(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]quinazolin-4-one
CID 32626649
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 27676789

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The IUPAC name of 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one (CID 39966533) is 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one is O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The InChIKey is OSXIPCOQCQTINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4S/c26-18-7-10-23(21(27)15-18)36(34,35)30-13-11-29(12-14-30)24(32)17-5-8-19(9-6-17)31-16-28-22-4-2-1-3-20(22)25(31)33/h1-10,15-16H,11-14H2.
What are the key properties of 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one has a molecular weight of 510.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 39966533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).