N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

C46H50N8O7S3 — CID 87200562

About N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 87200562) has the molecular formula C46H50N8O7S3 and a molecular weight of 923.16 g/mol. Its IUPAC name is N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
• PubChem CID: 87200562
• Molecular Formula: C46H50N8O7S3
• Molecular Weight: 923.16 g/mol
• Exact Mass: 922.30
• IUPAC Name: N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
• SMILES: CS(=O)(=O)c1ccc(-c2ccccc2)c(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)c1
• InChI: InChI=1S/C46H50N8O7S3/c1-63(57,58)39-13-16-41(34-8-4-2-5-9-34)35(28-39)31-52-20-22-53(23-21-52)37-12-15-42-44(29-37)47-33-48-46(42)50-64(59,60)40-14-17-43(45(30-40)54(55)56)49-36(18-19-51-24-26-61-27-25-51)32-62-38-10-6-3-7-11-38/h2-17,28-30,33,36,49H,18-27,31-32H2,1H3,(H,47,48,50)
• InChIKey: AKPLPWHPRBLDBZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 180.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.16
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (CID 87200562) is N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is CS(=O)(=O)c1ccc(-c2ccccc2)c(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)c1.

What is the InChIKey of N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The InChIKey is AKPLPWHPRBLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O7S3/c1-63(57,58)39-13-16-41(34-8-4-2-5-9-34)35(28-39)31-52-20-22-53(23-21-52)37-12-15-42-44(29-37)47-33-48-46(42)50-64(59,60)40-14-17-43(45(30-40)54(55)56)49-36(18-19-51-24-26-61-27-25-51)32-62-38-10-6-3-7-11-38/h2-17,28-30,33,36,49H,18-27,31-32H2,1H3,(H,47,48,50).

What are the key properties of N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 923.16 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87200562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).