3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one

C22H25N3O3S — CID 53113917

IUPAC3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-11-16(2)13-19(12-15)29(27,28)24-9-7-18(8-10-24)25-14-23-21-17(3)5-4-6-20(21)22(25)26/h4-6,11-14,18H,7-10H2,1-3H3
InChIKeyGQLUNTJFGHZGFW-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.35
Rot. Bonds3

About 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one

3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one (PubChem CID 53113917) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one
PubChem CID53113917
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-11-16(2)13-19(12-15)29(27,28)24-9-7-18(8-10-24)25-14-23-21-17(3)5-4-6-20(21)22(25)26/h4-6,11-14,18H,7-10H2,1-3H3
InChIKeyGQLUNTJFGHZGFW-UHFFFAOYSA-N
XLogP3.35
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113802
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768
8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113887
3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113784
3-(azetidin-3-yl)-8-methylquinazolin-4-one
CID 117264577
N-(4-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxamide
CID 50828300
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
CID 119104587
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-7-fluoroquinazolin-4-one
CID 53113858
7-chloro-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113812
8-fluoro-3-(1-propylpiperidin-4-yl)quinazolin-4-one
CID 39830585
7-fluoro-3-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113862
3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
CID 53113939

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one?
The IUPAC name of 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one (CID 53113917) is 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one.
What is the SMILES notation for 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one?
The canonical SMILES for 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one is Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one?
The InChIKey is GQLUNTJFGHZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-11-16(2)13-19(12-15)29(27,28)24-9-7-18(8-10-24)25-14-23-21-17(3)5-4-6-20(21)22(25)26/h4-6,11-14,18H,7-10H2,1-3H3.
What are the key properties of 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one?
3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one is sourced from PubChem (CID 53113917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).