N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide

C23H22BrN7O4S — CID 75215391

About N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide

N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide (PubChem CID 75215391) has the molecular formula C23H22BrN7O4S and a molecular weight of 572.45 g/mol. Its IUPAC name is N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide
• PubChem CID: 75215391
• Molecular Formula: C23H22BrN7O4S
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.06
• IUPAC Name: N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide
• SMILES: CC(=NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCc1ccccn1)c1cnn2ccc(Br)cc12
• InChI: InChI=1S/C23H22BrN7O4S/c1-16(20-15-26-30-12-8-17(24)13-22(20)30)27-28-36(34,35)23-14-19(31(32)33)6-7-21(23)29(2)11-9-18-5-3-4-10-25-18/h3-8,10,12-15,28H,9,11H2,1-2H3
• InChIKey: KYEJKLKZTHCEPM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide?

The IUPAC name of N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide (CID 75215391) is N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide?

The canonical SMILES for N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide is CC(=NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCc1ccccn1)c1cnn2ccc(Br)cc12.

What is the InChIKey of N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide?

The InChIKey is KYEJKLKZTHCEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O4S/c1-16(20-15-26-30-12-8-17(24)13-22(20)30)27-28-36(34,35)23-14-19(31(32)33)6-7-21(23)29(2)11-9-18-5-3-4-10-25-18/h3-8,10,12-15,28H,9,11H2,1-2H3.

What are the key properties of N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide?

N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide has a molecular weight of 572.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 75215391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).