4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

C44H43N9O4S2 — CID 66909795

About 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 66909795) has the molecular formula C44H43N9O4S2 and a molecular weight of 826.02 g/mol. Its IUPAC name is 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 66909795
• Molecular Formula: C44H43N9O4S2
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.29
• IUPAC Name: 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccccc5)CC4)ccc23)ccc1NC(CCn1ccnc1)CSc1ccccc1
• InChI: InChI=1S/C44H43N9O4S2/c54-53(55)43-28-38(16-18-41(43)48-35(19-21-51-22-20-45-32-51)30-58-37-12-5-2-6-13-37)59(56,57)49-44-40-17-15-36(27-42(40)46-31-47-44)52-25-23-50(24-26-52)29-34-11-7-8-14-39(34)33-9-3-1-4-10-33/h1-18,20,22,27-28,31-32,35,48H,19,21,23-26,29-30H2,(H,46,47,49)
• InChIKey: POGSXCPSDVOUBI-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 66909795) is 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccccc5)CC4)ccc23)ccc1NC(CCn1ccnc1)CSc1ccccc1.

What is the InChIKey of 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The InChIKey is POGSXCPSDVOUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N9O4S2/c54-53(55)43-28-38(16-18-41(43)48-35(19-21-51-22-20-45-32-51)30-58-37-12-5-2-6-13-37)59(56,57)49-44-40-17-15-36(27-42(40)46-31-47-44)52-25-23-50(24-26-52)29-34-11-7-8-14-39(34)33-9-3-1-4-10-33/h1-18,20,22,27-28,31-32,35,48H,19,21,23-26,29-30H2,(H,46,47,49).

What are the key properties of 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 826.02 g/mol, XLogP of 8.19, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-imidazol-1-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66909795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).