N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C43H44ClFN8O4S2 — CID 67119068

About N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 67119068) has the molecular formula C43H44ClFN8O4S2 and a molecular weight of 855.46 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 67119068
• Molecular Formula: C43H44ClFN8O4S2
• Molecular Weight: 855.46 g/mol
• Exact Mass: 854.26
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-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(F)ccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H44ClFN8O4S2/c1-50(2)19-18-34(28-58-36-6-4-3-5-7-36)48-40-17-14-37(26-42(40)53(54)55)59(56,57)49-43-39-16-13-35(25-41(39)46-29-47-43)52-22-20-51(21-23-52)27-31-24-33(45)12-15-38(31)30-8-10-32(44)11-9-30/h3-17,24-26,29,34,48H,18-23,27-28H2,1-2H3,(H,46,47,49)/t34-/m1/s1
• InChIKey: WBCYBZJVBIJQQZ-UUWRZZSWSA-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-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 67119068) is N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-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(F)ccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-].

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

The InChIKey is WBCYBZJVBIJQQZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H44ClFN8O4S2/c1-50(2)19-18-34(28-58-36-6-4-3-5-7-36)48-40-17-14-37(26-42(40)53(54)55)59(56,57)49-43-39-16-13-35(25-41(39)46-29-47-43)52-22-20-51(21-23-52)27-31-24-33(45)12-15-38(31)30-8-10-32(44)11-9-30/h3-17,24-26,29,34,48H,18-23,27-28H2,1-2H3,(H,46,47,49)/t34-/m1/s1.

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

N-[7-[4-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-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-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67119068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).