7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid

C25H25BrClN3O4S — CID 118575243

IUPAC7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1c2ccc(Br)cc2NC2(CCNCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O.C7H8O3S/c19-12-1-6-15-16(11-12)22-18(7-9-21-10-8-18)23(17(15)24)14-4-2-13(20)3-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,21-22H,7-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyJZPKNWLLBOLWHX-UHFFFAOYSA-N
MW578.92 g/mol
LogP5.50
Rot. Bonds2

About 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid

7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid (PubChem CID 118575243) has the molecular formula C25H25BrClN3O4S and a molecular weight of 578.92 g/mol. Its IUPAC name is 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid
PubChem CID118575243
Molecular FormulaC25H25BrClN3O4S
Molecular Weight578.92 g/mol
Exact Mass577.04
IUPAC Name7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1c2ccc(Br)cc2NC2(CCNCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O.C7H8O3S/c19-12-1-6-15-16(11-12)22-18(7-9-21-10-8-18)23(17(15)24)14-4-2-13(20)3-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,21-22H,7-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyJZPKNWLLBOLWHX-UHFFFAOYSA-N
XLogP5.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid?
The IUPAC name of 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid (CID 118575243) is 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C1c2ccc(Br)cc2NC2(CCNCC2)N1c1ccc(Cl)cc1.
What is the InChIKey of 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid?
The InChIKey is JZPKNWLLBOLWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O.C7H8O3S/c19-12-1-6-15-16(11-12)22-18(7-9-21-10-8-18)23(17(15)24)14-4-2-13(20)3-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,21-22H,7-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid?
7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid has a molecular weight of 578.92 g/mol, XLogP of 5.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(4-chlorophenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 118575243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).