3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one

C21H23N3O3S — CID 138988736

IUPAC3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
SMILESCc1cccc(S(=O)(=O)N2CCC(Cn3cnc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-16-5-4-6-18(13-16)28(26,27)24-11-9-17(10-12-24)14-23-15-22-20-8-3-2-7-19(20)21(23)25/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyIKFKGYAMLGRYDF-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.81
Rot. Bonds4

About 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one

3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 138988736) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
PubChem CID138988736
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
SMILESCc1cccc(S(=O)(=O)N2CCC(Cn3cnc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-16-5-4-6-18(13-16)28(26,27)24-11-9-17(10-12-24)14-23-15-22-20-8-3-2-7-19(20)21(23)25/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyIKFKGYAMLGRYDF-UHFFFAOYSA-N
XLogP2.81
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-3-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 146079251
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468
3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988371
3-[[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 154830140
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 25486257
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941138
3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139022973
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one (CID 138988736) is 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one is Cc1cccc(S(=O)(=O)N2CCC(Cn3cnc4ccccc4c3=O)CC2)c1.
What is the InChIKey of 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is IKFKGYAMLGRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-16-5-4-6-18(13-16)28(26,27)24-11-9-17(10-12-24)14-23-15-22-20-8-3-2-7-19(20)21(23)25/h2-8,13,15,17H,9-12,14H2,1H3.
What are the key properties of 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one?
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 138988736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).