N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

C39H36F3N5O5S2 — CID 67069335

About N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide

N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 67069335) has the molecular formula C39H36F3N5O5S2 and a molecular weight of 775.88 g/mol. Its IUPAC name is N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 67069335
• Molecular Formula: C39H36F3N5O5S2
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.21
• IUPAC Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C39H36F3N5O5S2/c40-39(41,42)31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-45-21-23-46(24-22-45)32-16-12-29(13-17-32)38(48)44-54(51,52)34-18-19-36(37(26-34)47(49)50)43-20-25-53-33-7-2-1-3-8-33/h1-19,26,43H,20-25,27H2,(H,44,48)
• InChIKey: PTIGXVGIWTUCID-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide (CID 67069335) is N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)cc1.

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

The InChIKey is PTIGXVGIWTUCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N5O5S2/c40-39(41,42)31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-45-21-23-46(24-22-45)32-16-12-29(13-17-32)38(48)44-54(51,52)34-18-19-36(37(26-34)47(49)50)43-20-25-53-33-7-2-1-3-8-33/h1-19,26,43H,20-25,27H2,(H,44,48).

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

N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 775.88 g/mol, XLogP of 7.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 67069335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).