2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

C21H21FN4O4S — CID 135735440

IUPAC2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN4O4S/c22-15-4-3-5-16(14-15)31(29,30)26-12-10-25(11-13-26)20(27)9-8-19-23-18-7-2-1-6-17(18)21(28)24-19/h1-7,14H,8-13H2,(H,23,24,28)
InChIKeyINQBYGSBEUDOCT-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.53
Rot. Bonds5

About 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135735440) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135735440
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN4O4S/c22-15-4-3-5-16(14-15)31(29,30)26-12-10-25(11-13-26)20(27)9-8-19-23-18-7-2-1-6-17(18)21(28)24-19/h1-7,14H,8-13H2,(H,23,24,28)
InChIKeyINQBYGSBEUDOCT-UHFFFAOYSA-N
XLogP1.53
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (CID 135735440) is 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is INQBYGSBEUDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-15-4-3-5-16(14-15)31(29,30)26-12-10-25(11-13-26)20(27)9-8-19-23-18-7-2-1-6-17(18)21(28)24-19/h1-7,14H,8-13H2,(H,23,24,28).
What are the key properties of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 444.49 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135735440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).