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

C45H41N7O5S2 — CID 67118566

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

3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide (PubChem CID 67118566) has the molecular formula C45H41N7O5S2 and a molecular weight of 824.00 g/mol. Its IUPAC name is 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 67118566
• Molecular Formula: C45H41N7O5S2
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.26
• IUPAC Name: 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Oc6ccccc6)cc5)CC4)ccc23)ccc1NCCSc1ccccc1
• InChI: InChI=1S/C45H41N7O5S2/c53-52(54)44-30-39(20-22-42(44)46-23-28-58-38-12-5-2-6-13-38)59(55,56)49-45-41-21-17-35(29-43(41)47-32-48-45)51-26-24-50(25-27-51)31-34-9-7-8-14-40(34)33-15-18-37(19-16-33)57-36-10-3-1-4-11-36/h1-22,29-30,32,46H,23-28,31H2,(H,47,48,49)
• InChIKey: FHZPCDWPXKOKRP-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 142.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide (CID 67118566) is 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

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

The canonical SMILES for 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Oc6ccccc6)cc5)CC4)ccc23)ccc1NCCSc1ccccc1.

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

The InChIKey is FHZPCDWPXKOKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O5S2/c53-52(54)44-30-39(20-22-42(44)46-23-28-58-38-12-5-2-6-13-38)59(55,56)49-45-41-21-17-35(29-43(41)47-32-48-45)51-26-24-50(25-27-51)31-34-9-7-8-14-40(34)33-15-18-37(19-16-33)57-36-10-3-1-4-11-36/h1-22,29-30,32,46H,23-28,31H2,(H,47,48,49).

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

3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide has a molecular weight of 824.00 g/mol, XLogP of 9.32, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[7-[4-[[2-(4-phenoxyphenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-(2-phenylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 67118566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).