6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one

C15H18ClN3O3S — CID 53113790

IUPAC6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
SMILESCCS(=O)(=O)N1CCC(n2cnc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C15H18ClN3O3S/c1-2-23(21,22)18-7-5-12(6-8-18)19-10-17-14-4-3-11(16)9-13(14)15(19)20/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyROMHCYYPMZGZAV-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.04
Rot. Bonds3

About 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one

6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one (PubChem CID 53113790) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
PubChem CID53113790
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
SMILESCCS(=O)(=O)N1CCC(n2cnc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C15H18ClN3O3S/c1-2-23(21,22)18-7-5-12(6-8-18)19-10-17-14-4-3-11(16)9-13(14)15(19)20/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyROMHCYYPMZGZAV-UHFFFAOYSA-N
XLogP2.04
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one?
The IUPAC name of 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one (CID 53113790) is 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one?
The canonical SMILES for 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one is CCS(=O)(=O)N1CCC(n2cnc3ccc(Cl)cc3c2=O)CC1.
What is the InChIKey of 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one?
The InChIKey is ROMHCYYPMZGZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-2-23(21,22)18-7-5-12(6-8-18)19-10-17-14-4-3-11(16)9-13(14)15(19)20/h3-4,9-10,12H,2,5-8H2,1H3.
What are the key properties of 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one?
6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one has a molecular weight of 355.85 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one is sourced from PubChem (CID 53113790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).