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

C40H36F3N7O4S2 — CID 67118581

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

3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 67118581) has the molecular formula C40H36F3N7O4S2 and a molecular weight of 799.90 g/mol. Its IUPAC name is 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 67118581
• Molecular Formula: C40H36F3N7O4S2
• Molecular Weight: 799.90 g/mol
• Exact Mass: 799.22
• IUPAC Name: 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(C(F)(F)F)cc5)CC4)ccc23)ccc1NCCSc1ccccc1
• InChI: InChI=1S/C40H36F3N7O4S2/c41-40(42,43)30-12-10-28(11-13-30)34-9-5-4-6-29(34)26-48-19-21-49(22-20-48)31-14-16-35-37(24-31)45-27-46-39(35)47-56(53,54)33-15-17-36(38(25-33)50(51)52)44-18-23-55-32-7-2-1-3-8-32/h1-17,24-25,27,44H,18-23,26H2,(H,45,46,47)
• InChIKey: ZVTWDRPTYSIOIS-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 133.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.90
LogP ≤ 5	8.55
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 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 67118581) is 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

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

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

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

The InChIKey is ZVTWDRPTYSIOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N7O4S2/c41-40(42,43)30-12-10-28(11-13-30)34-9-5-4-6-29(34)26-48-19-21-49(22-20-48)31-14-16-35-37(24-31)45-27-46-39(35)47-56(53,54)33-15-17-36(38(25-33)50(51)52)44-18-23-55-32-7-2-1-3-8-32/h1-17,24-25,27,44H,18-23,26H2,(H,45,46,47).

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

3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 799.90 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-4-(2-phenylsulfanylethylamino)-N-[7-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 67118581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).