1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

C47H49ClN8O6S2 — CID 87275540

About 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (PubChem CID 87275540) has the molecular formula C47H49ClN8O6S2 and a molecular weight of 921.55 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• PubChem CID: 87275540
• Molecular Formula: C47H49ClN8O6S2
• Molecular Weight: 921.55 g/mol
• Exact Mass: 920.29
• IUPAC Name: 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H49ClN8O6S2/c48-36-12-10-33(11-13-36)41-9-5-4-6-35(41)30-54-24-26-55(27-25-54)38-14-16-42-44(28-38)49-32-50-46(42)52-64(61,62)40-15-17-43(45(29-40)56(59)60)51-37(31-63-39-7-2-1-3-8-39)20-23-53-21-18-34(19-22-53)47(57)58/h1-17,28-29,32,34,37,51H,18-27,30-31H2,(H,57,58)(H,49,50,52)/t37-/m1/s1
• InChIKey: WEOMMHZAWXFFBP-DIPNUNPCSA-N
• XLogP: 8.74
• TPSA: 174.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.55
LogP ≤ 5	8.74
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-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (CID 87275540) is 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The InChIKey is WEOMMHZAWXFFBP-DIPNUNPCSA-N. The full InChI is InChI=1S/C47H49ClN8O6S2/c48-36-12-10-33(11-13-36)41-9-5-4-6-35(41)30-54-24-26-55(27-25-54)38-14-16-42-44(28-38)49-32-50-46(42)52-64(61,62)40-15-17-43(45(29-40)56(59)60)51-37(31-63-39-7-2-1-3-8-39)20-23-53-21-18-34(19-22-53)47(57)58/h1-17,28-29,32,34,37,51H,18-27,30-31H2,(H,57,58)(H,49,50,52)/t37-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid has a molecular weight of 921.55 g/mol, XLogP of 8.74, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87275540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).