(3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide

C47H50ClN9O6S2 — CID 87200470

About (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide

(3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide (PubChem CID 87200470) has the molecular formula C47H50ClN9O6S2 and a molecular weight of 936.56 g/mol. Its IUPAC name is (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide.

Molecular Properties

• Compound Name: (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide
• PubChem CID: 87200470
• Molecular Formula: C47H50ClN9O6S2
• Molecular Weight: 936.56 g/mol
• Exact Mass: 935.30
• IUPAC Name: (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide
• SMILES: O=C(C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-])NCCN1CCOCC1
• InChI: InChI=1S/C47H50ClN9O6S2/c48-36-11-14-41(34-7-3-1-4-8-34)35(27-36)31-55-19-21-56(22-20-55)38-12-15-42-44(29-38)50-33-51-47(42)53-65(61,62)40-13-16-43(45(30-40)57(59)60)52-37(32-64-39-9-5-2-6-10-39)28-46(58)49-17-18-54-23-25-63-26-24-54/h1-16,27,29-30,33,37,52H,17-26,28,31-32H2,(H,49,58)(H,50,51,53)/t37-/m1/s1
• InChIKey: VAWUDPMNQAHQEV-DIPNUNPCSA-N
• XLogP: 7.39
• TPSA: 175.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide?

The IUPAC name of (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide (CID 87200470) is (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide.

What is the SMILES notation for (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide?

The canonical SMILES for (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide is O=C(C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-])NCCN1CCOCC1.

What is the InChIKey of (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide?

The InChIKey is VAWUDPMNQAHQEV-DIPNUNPCSA-N. The full InChI is InChI=1S/C47H50ClN9O6S2/c48-36-11-14-41(34-7-3-1-4-8-34)35(27-36)31-55-19-21-56(22-20-55)38-12-15-42-44(29-38)50-33-51-47(42)53-65(61,62)40-13-16-43(45(30-40)57(59)60)52-37(32-64-39-9-5-2-6-10-39)28-46(58)49-17-18-54-23-25-63-26-24-54/h1-16,27,29-30,33,37,52H,17-26,28,31-32H2,(H,49,58)(H,50,51,53)/t37-/m1/s1.

What are the key properties of (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide?

(3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide has a molecular weight of 936.56 g/mol, XLogP of 7.39, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-(2-morpholin-4-ylethyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 87200470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).