3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

C22H25N3O3S — CID 53113768

IUPAC3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-15-12-16(2)21(17(3)13-15)29(27,28)24-10-8-18(9-11-24)25-14-23-20-7-5-4-6-19(20)22(25)26/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyXWMIUEMKGYESCM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.35
Rot. Bonds3

About 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (PubChem CID 53113768) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
PubChem CID53113768
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-15-12-16(2)21(17(3)13-15)29(27,28)24-10-8-18(9-11-24)25-14-23-20-7-5-4-6-19(20)22(25)26/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyXWMIUEMKGYESCM-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

3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113784
3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one
CID 53113917
6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113802
3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one
CID 53010931
3-cyclobutylquinazolin-4-one
CID 171781936
3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
CID 53113939
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane
CID 118314239
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 138988736
N-[4-methyl-2-[3-(4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 121193506
4-(4-oxoquinazolin-3-yl)-N-phenylpiperidine-1-carboxamide
CID 46344313
6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
CID 53113790
3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]quinazolin-4-one
CID 138009536

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (CID 53113768) is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is Cc1cc(C)c(S(=O)(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)c(C)c1.
What is the InChIKey of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The InChIKey is XWMIUEMKGYESCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-12-16(2)21(17(3)13-15)29(27,28)24-10-8-18(9-11-24)25-14-23-20-7-5-4-6-19(20)22(25)26/h4-7,12-14,18H,8-11H2,1-3H3.
What are the key properties of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 53113768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).