N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide

C24H22N6O4S — CID 122297886

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 122297886) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
• PubChem CID: 122297886
• Molecular Formula: C24H22N6O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
• SMILES: Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(C)n2)cc1
• InChI: InChI=1S/C24H22N6O4S/c1-16-3-5-18(6-4-16)27-23-15-24(26-17(2)25-23)28-19-7-9-20(10-8-19)29-35(33,34)22-13-11-21(12-14-22)30(31)32/h3-15,29H,1-2H3,(H2,25,26,27,28)
• InChIKey: QJFADPVLNZSONG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide (CID 122297886) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide is Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(C)n2)cc1.

What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide?

The InChIKey is QJFADPVLNZSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-16-3-5-18(6-4-16)27-23-15-24(26-17(2)25-23)28-19-7-9-20(10-8-19)29-35(33,34)22-13-11-21(12-14-22)30(31)32/h3-15,29H,1-2H3,(H2,25,26,27,28).

What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide?

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122297886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).