4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

C26H29ClN6O3S — CID 58146073

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (PubChem CID 58146073) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
• PubChem CID: 58146073
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
• SMILES: O=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCCC4)cc3)nc2-c2ccc(Cl)cc2N1
• InChI: InChI=1S/C26H29ClN6O3S/c27-19-5-10-22-23(16-19)31-24(34)15-18-17-28-26(32-25(18)22)30-20-6-8-21(9-7-20)37(35,36)29-11-4-14-33-12-2-1-3-13-33/h5-10,16-17,29H,1-4,11-15H2,(H,31,34)(H,28,30,32)
• InChIKey: PWQZDBDGIPLNTJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?

The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (CID 58146073) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.

What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?

The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCCC4)cc3)nc2-c2ccc(Cl)cc2N1.

What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?

The InChIKey is PWQZDBDGIPLNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c27-19-5-10-22-23(16-19)31-24(34)15-18-17-28-26(32-25(18)22)30-20-6-8-21(9-7-20)37(35,36)29-11-4-14-33-12-2-1-3-13-33/h5-10,16-17,29H,1-4,11-15H2,(H,31,34)(H,28,30,32).

What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 541.08 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 58146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).