N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide

C47H52ClN9O5S2 — CID 87275610

About N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide

N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide (PubChem CID 87275610) has the molecular formula C47H52ClN9O5S2 and a molecular weight of 922.58 g/mol. Its IUPAC name is N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide
• PubChem CID: 87275610
• Molecular Formula: C47H52ClN9O5S2
• Molecular Weight: 922.58 g/mol
• Exact Mass: 921.32
• IUPAC Name: N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)NCCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C47H52ClN9O5S2/c1-54(2)31-46(58)49-23-9-8-11-37(32-63-39-12-4-3-5-13-39)52-43-22-20-40(29-45(43)57(59)60)64(61,62)53-47-42-21-19-38(28-44(42)50-33-51-47)56-26-24-55(25-27-56)30-35-10-6-7-14-41(35)34-15-17-36(48)18-16-34/h3-7,10,12-22,28-29,33,37,52H,8-9,11,23-27,30-32H2,1-2H3,(H,49,58)(H,50,51,53)/t37-/m1/s1
• InChIKey: QXYNPUNHTSPDSE-DIPNUNPCSA-N
• XLogP: 8.40
• TPSA: 165.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.58
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide (CID 87275610) is N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NCCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide?

The InChIKey is QXYNPUNHTSPDSE-DIPNUNPCSA-N. The full InChI is InChI=1S/C47H52ClN9O5S2/c1-54(2)31-46(58)49-23-9-8-11-37(32-63-39-12-4-3-5-13-39)52-43-22-20-40(29-45(43)57(59)60)64(61,62)53-47-42-21-19-38(28-44(42)50-33-51-47)56-26-24-55(25-27-56)30-35-10-6-7-14-41(35)34-15-17-36(48)18-16-34/h3-7,10,12-22,28-29,33,37,52H,8-9,11,23-27,30-32H2,1-2H3,(H,49,58)(H,50,51,53)/t37-/m1/s1.

What are the key properties of N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide?

N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide has a molecular weight of 922.58 g/mol, XLogP of 8.40, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-6-phenylsulfanylhexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 87275610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).