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

C45H48N8O5S2 — CID 67118774

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

4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 67118774) has the molecular formula C45H48N8O5S2 and a molecular weight of 845.06 g/mol. Its IUPAC name is 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 67118774
• Molecular Formula: C45H48N8O5S2
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.32
• IUPAC Name: 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cccc(-c6ccccc6)c5)CC4)ccc23)ccc1NC(CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C45H48N8O5S2/c54-53(55)44-30-40(15-17-42(44)48-37(18-19-50-24-26-58-27-25-50)32-59-39-12-5-2-6-13-39)60(56,57)49-45-41-16-14-38(29-43(41)46-33-47-45)52-22-20-51(21-23-52)31-34-8-7-11-36(28-34)35-9-3-1-4-10-35/h1-17,28-30,33,37,48H,18-27,31-32H2,(H,46,47,49)
• InChIKey: YHOHBQKAEJYOQJ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 146.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	7.62
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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 67118774) is 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cccc(-c6ccccc6)c5)CC4)ccc23)ccc1NC(CCN1CCOCC1)CSc1ccccc1.

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

The InChIKey is YHOHBQKAEJYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N8O5S2/c54-53(55)44-30-40(15-17-42(44)48-37(18-19-50-24-26-58-27-25-50)32-59-39-12-5-2-6-13-39)60(56,57)49-45-41-16-14-38(29-43(41)46-33-47-45)52-22-20-51(21-23-52)31-34-8-7-11-36(28-34)35-9-3-1-4-10-35/h1-17,28-30,33,37,48H,18-27,31-32H2,(H,46,47,49).

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

4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 845.06 g/mol, XLogP of 7.62, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 67118774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).