5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide

C26H20ClN5O3S — CID 88540453

IUPAC5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20ClN5O3S/c27-24-23(36(34,35)30-15-17-7-3-1-4-8-17)14-19(16-29-24)18-11-12-22-21(13-18)25(33)32(26(28)31-22)20-9-5-2-6-10-20/h1-14,16,30H,15H2,(H2,28,31)
InChIKeyLFQSWCGCNAWVEL-UHFFFAOYSA-N
MW518.00 g/mol
LogP4.16
Rot. Bonds6

About 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide

5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide (PubChem CID 88540453) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide.

Molecular Properties

Compound Name5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide
PubChem CID88540453
Molecular FormulaC26H20ClN5O3S
Molecular Weight518.00 g/mol
Exact Mass517.10
IUPAC Name5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide
SMILESNc1nc2ccc(-c3cnc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20ClN5O3S/c27-24-23(36(34,35)30-15-17-7-3-1-4-8-17)14-19(16-29-24)18-11-12-22-21(13-18)25(33)32(26(28)31-22)20-9-5-2-6-10-20/h1-14,16,30H,15H2,(H2,28,31)
InChIKeyLFQSWCGCNAWVEL-UHFFFAOYSA-N
XLogP4.16
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide?
The IUPAC name of 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide (CID 88540453) is 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide.
What is the SMILES notation for 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide?
The canonical SMILES for 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide is Nc1nc2ccc(-c3cnc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide?
The InChIKey is LFQSWCGCNAWVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c27-24-23(36(34,35)30-15-17-7-3-1-4-8-17)14-19(16-29-24)18-11-12-22-21(13-18)25(33)32(26(28)31-22)20-9-5-2-6-10-20/h1-14,16,30H,15H2,(H2,28,31).
What are the key properties of 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide?
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide has a molecular weight of 518.00 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-chloropyridine-3-sulfonamide is sourced from PubChem (CID 88540453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).