4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

C37H39N7O5S — CID 66909482

About 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 66909482) has the molecular formula C37H39N7O5S and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 66909482
• Molecular Formula: C37H39N7O5S
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.27
• IUPAC Name: 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: CN1CCC(Oc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccccc6)CC5)ccc34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C37H39N7O5S/c1-41-17-15-30(16-18-41)49-36-14-12-31(24-35(36)44(45)46)50(47,48)40-37-33-13-11-29(23-34(33)38-26-39-37)43-21-19-42(20-22-43)25-28-9-5-6-10-32(28)27-7-3-2-4-8-27/h2-14,23-24,26,30H,15-22,25H2,1H3,(H,38,39,40)
• InChIKey: JYFGSIZZIYZGMC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 134.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 66909482) is 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is CN1CCC(Oc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccccc6)CC5)ccc34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The InChIKey is JYFGSIZZIYZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O5S/c1-41-17-15-30(16-18-41)49-36-14-12-31(24-35(36)44(45)46)50(47,48)40-37-33-13-11-29(23-34(33)38-26-39-37)43-21-19-42(20-22-43)25-28-9-5-6-10-32(28)27-7-3-2-4-8-27/h2-14,23-24,26,30H,15-22,25H2,1H3,(H,38,39,40).

What are the key properties of 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 693.83 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylpiperidin-4-yl)oxy-3-nitro-N-[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66909482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).