(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide

C45H47ClN8O5S2 — CID 123218667

About (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide

(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide (PubChem CID 123218667) has the molecular formula C45H47ClN8O5S2 and a molecular weight of 879.51 g/mol. Its IUPAC name is (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide
• PubChem CID: 123218667
• Molecular Formula: C45H47ClN8O5S2
• Molecular Weight: 879.51 g/mol
• Exact Mass: 878.28
• IUPAC Name: (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide
• SMILES: CC(C)N(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C45H47ClN8O5S2/c1-31(2)51(3)44(55)25-35(29-60-37-10-5-4-6-11-37)49-41-20-18-38(27-43(41)54(56)57)61(58,59)50-45-40-19-17-36(26-42(40)47-30-48-45)53-23-21-52(22-24-53)28-33-9-7-8-12-39(33)32-13-15-34(46)16-14-32/h4-20,26-27,30-31,35,49H,21-25,28-29H2,1-3H3,(H,47,48,50)/t35-/m1/s1
• InChIKey: PSVWLMJOSUQDNS-PGUFJCEWSA-N
• XLogP: 8.81
• TPSA: 153.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.51
LogP ≤ 5	8.81
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 (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide?

The IUPAC name of (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide (CID 123218667) is (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide.

What is the SMILES notation for (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide?

The canonical SMILES for (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide is CC(C)N(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide?

The InChIKey is PSVWLMJOSUQDNS-PGUFJCEWSA-N. The full InChI is InChI=1S/C45H47ClN8O5S2/c1-31(2)51(3)44(55)25-35(29-60-37-10-5-4-6-11-37)49-41-20-18-38(27-43(41)54(56)57)61(58,59)50-45-40-19-17-36(26-42(40)47-30-48-45)53-23-21-52(22-24-53)28-33-9-7-8-12-39(33)32-13-15-34(46)16-14-32/h4-20,26-27,30-31,35,49H,21-25,28-29H2,1-3H3,(H,47,48,50)/t35-/m1/s1.

What are the key properties of (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide?

(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide has a molecular weight of 879.51 g/mol, XLogP of 8.81, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-N-methyl-4-phenylsulfanyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 123218667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).