N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

C39H35Cl2N7O4S2 — CID 67118990

About N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (PubChem CID 67118990) has the molecular formula C39H35Cl2N7O4S2 and a molecular weight of 800.79 g/mol. Its IUPAC name is N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 67118990
• Molecular Formula: C39H35Cl2N7O4S2
• Molecular Weight: 800.79 g/mol
• Exact Mass: 799.16
• IUPAC Name: N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)c(Cl)c5)CC4)ccc23)ccc1NCCSc1ccccc1
• InChI: InChI=1S/C39H35Cl2N7O4S2/c40-34-14-10-27(22-35(34)41)32-9-5-4-6-28(32)25-46-17-19-47(20-18-46)29-11-13-33-37(23-29)43-26-44-39(33)45-54(51,52)31-12-15-36(38(24-31)48(49)50)42-16-21-53-30-7-2-1-3-8-30/h1-15,22-24,26,42H,16-21,25H2,(H,43,44,45)
• InChIKey: IXALJULXAPKNDB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 133.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.79
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (CID 67118990) is N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)c(Cl)c5)CC4)ccc23)ccc1NCCSc1ccccc1.

What is the InChIKey of N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The InChIKey is IXALJULXAPKNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Cl2N7O4S2/c40-34-14-10-27(22-35(34)41)32-9-5-4-6-28(32)25-46-17-19-47(20-18-46)29-11-13-33-37(23-29)43-26-44-39(33)45-54(51,52)31-12-15-36(38(24-31)48(49)50)42-16-21-53-30-7-2-1-3-8-30/h1-15,22-24,26,42H,16-21,25H2,(H,43,44,45).

What are the key properties of N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide has a molecular weight of 800.79 g/mol, XLogP of 8.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 67118990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).