3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one

C20H21N3O3S — CID 53010931

IUPAC3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3S/c24-20-18-8-4-5-9-19(18)21-15-23(20)17-10-12-22(13-11-17)27(25,26)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2
InChIKeyLNJCTSDIIHQTJZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.56
Rot. Bonds4

About 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one

3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one (PubChem CID 53010931) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one
PubChem CID53010931
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O3S/c24-20-18-8-4-5-9-19(18)21-15-23(20)17-10-12-22(13-11-17)27(25,26)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2
InChIKeyLNJCTSDIIHQTJZ-UHFFFAOYSA-N
XLogP2.56
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one?
The IUPAC name of 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one (CID 53010931) is 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one?
The canonical SMILES for 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one is O=c1c2ccccc2ncn1C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one?
The InChIKey is LNJCTSDIIHQTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20-18-8-4-5-9-19(18)21-15-23(20)17-10-12-22(13-11-17)27(25,26)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2.
What are the key properties of 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one?
3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one has a molecular weight of 383.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one is sourced from PubChem (CID 53010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).