1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid

C46H47ClN8O6S2 — CID 87200479

About 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid

1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid (PubChem CID 87200479) has the molecular formula C46H47ClN8O6S2 and a molecular weight of 907.52 g/mol. Its IUPAC name is 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 87200479
• Molecular Formula: C46H47ClN8O6S2
• Molecular Weight: 907.52 g/mol
• Exact Mass: 906.27
• IUPAC Name: 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCN1CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C46H47ClN8O6S2/c47-34-13-16-39(32-8-3-1-4-9-32)33(26-34)29-52-22-24-53(25-23-52)36-14-17-40-42(27-36)48-31-49-45(40)51-63(60,61)38-15-18-41(44(28-38)55(58)59)50-35(30-62-37-10-5-2-6-11-37)19-21-54-20-7-12-43(54)46(56)57/h1-6,8-11,13-18,26-28,31,35,43,50H,7,12,19-25,29-30H2,(H,56,57)(H,48,49,51)
• InChIKey: HQMUKTYRZUAXQF-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 174.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.52
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
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 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid (CID 87200479) is 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HQMUKTYRZUAXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClN8O6S2/c47-34-13-16-39(32-8-3-1-4-9-32)33(26-34)29-52-22-24-53(25-23-52)36-14-17-40-42(27-36)48-31-49-45(40)51-63(60,61)38-15-18-41(44(28-38)55(58)59)50-35(30-62-37-10-5-2-6-11-37)19-21-54-20-7-12-43(54)46(56)57/h1-6,8-11,13-18,26-28,31,35,43,50H,7,12,19-25,29-30H2,(H,56,57)(H,48,49,51).

What are the key properties of 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid?

1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid has a molecular weight of 907.52 g/mol, XLogP of 8.49, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87200479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).