3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one

C20H20FN3O3S — CID 53113952

IUPAC3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(C3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=O)c2c1
InChIInChI=1S/C20H20FN3O3S/c1-14-6-7-18-16(12-14)20(25)24(13-22-18)15-8-10-23(11-9-15)28(26,27)19-5-3-2-4-17(19)21/h2-7,12-13,15H,8-11H2,1H3
InChIKeyHJARWZPOZLCHKJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.87
Rot. Bonds3

About 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one

3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one (PubChem CID 53113952) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
PubChem CID53113952
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(C3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=O)c2c1
InChIInChI=1S/C20H20FN3O3S/c1-14-6-7-18-16(12-14)20(25)24(13-22-18)15-8-10-23(11-9-15)28(26,27)19-5-3-2-4-17(19)21/h2-7,12-13,15H,8-11H2,1H3
InChIKeyHJARWZPOZLCHKJ-UHFFFAOYSA-N
XLogP2.87
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one (CID 53113952) is 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one is Cc1ccc2ncn(C3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=O)c2c1.
What is the InChIKey of 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The InChIKey is HJARWZPOZLCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14-6-7-18-16(12-14)20(25)24(13-22-18)15-8-10-23(11-9-15)28(26,27)19-5-3-2-4-17(19)21/h2-7,12-13,15H,8-11H2,1H3.
What are the key properties of 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one has a molecular weight of 401.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one is sourced from PubChem (CID 53113952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).