N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C43H44ClFN8O4S2 — CID 66909666

About N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 66909666) has the molecular formula C43H44ClFN8O4S2 and a molecular weight of 855.46 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909666
• Molecular Formula: C43H44ClFN8O4S2
• Molecular Weight: 855.46 g/mol
• Exact Mass: 854.26
• IUPAC Name: N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)cc(F)c23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H44ClFN8O4S2/c1-50(2)18-17-33(28-58-35-11-7-4-8-12-35)48-39-16-14-36(26-41(39)53(54)55)59(56,57)49-43-42-38(45)24-34(25-40(42)46-29-47-43)52-21-19-51(20-22-52)27-31-23-32(44)13-15-37(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,48H,17-22,27-28H2,1-2H3,(H,46,47,49)/t33-/m1/s1
• InChIKey: CAZIPAZRPDBNHK-MGBGTMOVSA-N
• XLogP: 8.65
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.46
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 66909666) is N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)cc(F)c23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is CAZIPAZRPDBNHK-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H44ClFN8O4S2/c1-50(2)18-17-33(28-58-35-11-7-4-8-12-35)48-39-16-14-36(26-41(39)53(54)55)59(56,57)49-43-42-38(45)24-34(25-40(42)46-29-47-43)52-21-19-51(20-22-52)27-31-23-32(44)13-15-37(31)30-9-5-3-6-10-30/h3-16,23-26,29,33,48H,17-22,27-28H2,1-2H3,(H,46,47,49)/t33-/m1/s1.

What are the key properties of N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 855.46 g/mol, XLogP of 8.65, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).