2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide

C24H22F2N6O3S — CID 171852873

About 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 171852873) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
• PubChem CID: 171852873
• Molecular Formula: C24H22F2N6O3S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
• SMILES: Cn1cc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc(NS(=O)(=O)c2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C24H22F2N6O3S/c1-31-13-16(11-21(24(31)33)30-36(34,35)22-5-3-17(25)12-19(22)26)15-2-4-20-18(10-15)23(29-14-28-20)32-8-6-27-7-9-32/h2-5,10-14,27,30H,6-9H2,1H3
• InChIKey: SFEQTJJYRYEGQU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 171852873) is 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide is Cn1cc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc(NS(=O)(=O)c2ccc(F)cc2F)c1=O.

What is the InChIKey of 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?

The InChIKey is SFEQTJJYRYEGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-31-13-16(11-21(24(31)33)30-36(34,35)22-5-3-17(25)12-19(22)26)15-2-4-20-18(10-15)23(29-14-28-20)32-8-6-27-7-9-32/h2-5,10-14,27,30H,6-9H2,1H3.

What are the key properties of 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 171852873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).