8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

C22H24ClN3O3S — CID 53113887

IUPAC8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(n3cnc4c(Cl)cccc4c3=O)CC2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)16-6-8-18(9-7-16)30(28,29)25-12-10-17(11-13-25)26-14-24-21-19(22(26)27)4-3-5-20(21)23/h3-9,14-15,17H,10-13H2,1-2H3
InChIKeyHATIHWSSIXDKQL-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.20
Rot. Bonds4

About 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one

8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (PubChem CID 53113887) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
PubChem CID53113887
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(n3cnc4c(Cl)cccc4c3=O)CC2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)16-6-8-18(9-7-16)30(28,29)25-12-10-17(11-13-25)26-14-24-21-19(22(26)27)4-3-5-20(21)23/h3-9,14-15,17H,10-13H2,1-2H3
InChIKeyHATIHWSSIXDKQL-UHFFFAOYSA-N
XLogP4.20
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-8-methylquinazolin-4-one
CID 53113917
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
6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113802
3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113784
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083148
N-naphthalen-1-yl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26087240
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
7-fluoro-3-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113862
1-(4-propan-2-ylphenyl)sulfonyl-N-quinolin-8-ylpiperidine-4-carboxamide
CID 26123137
1-(1-cyclopropylethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 110708840
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The IUPAC name of 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one (CID 53113887) is 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is CC(C)c1ccc(S(=O)(=O)N2CCC(n3cnc4c(Cl)cccc4c3=O)CC2)cc1.
What is the InChIKey of 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
The InChIKey is HATIHWSSIXDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15(2)16-6-8-18(9-7-16)30(28,29)25-12-10-17(11-13-25)26-14-24-21-19(22(26)27)4-3-5-20(21)23/h3-9,14-15,17H,10-13H2,1-2H3.
What are the key properties of 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one?
8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one has a molecular weight of 445.97 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 53113887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).