6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

C21H22ClN3O3S — CID 53113802

IUPAC6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14-9-15(2)11-18(10-14)29(27,28)24-7-5-17(6-8-24)25-13-23-20-4-3-16(22)12-19(20)21(25)26/h3-4,9-13,17H,5-8H2,1-2H3
InChIKeyLYQZWACUKXIBEC-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.69
Rot. Bonds3

About 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (PubChem CID 53113802) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
PubChem CID53113802
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14-9-15(2)11-18(10-14)29(27,28)24-7-5-17(6-8-24)25-13-23-20-4-3-16(22)12-19(20)21(25)26/h3-4,9-13,17H,5-8H2,1-2H3
InChIKeyLYQZWACUKXIBEC-UHFFFAOYSA-N
XLogP3.69
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.69
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-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (CID 53113802) is 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)c1.
What is the InChIKey of 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The InChIKey is LYQZWACUKXIBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14-9-15(2)11-18(10-14)29(27,28)24-7-5-17(6-8-24)25-13-23-20-4-3-16(22)12-19(20)21(25)26/h3-4,9-13,17H,5-8H2,1-2H3.
What are the key properties of 6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one has a molecular weight of 431.95 g/mol, XLogP of 3.69, 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-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 53113802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).