N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C31H28ClF3N4O5S2 — CID 131976472

About N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131976472) has the molecular formula C31H28ClF3N4O5S2 and a molecular weight of 693.17 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 131976472
• Molecular Formula: C31H28ClF3N4O5S2
• Molecular Weight: 693.17 g/mol
• Exact Mass: 692.11
• IUPAC Name: N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C31H28ClF3N4O5S2/c32-24-9-5-21(6-10-24)27-4-2-1-3-23(27)20-38-15-17-39(18-16-38)25-11-7-22(8-12-25)30(40)37-46(43,44)26-13-14-28(36)29(19-26)45(41,42)31(33,34)35/h1-14,19H,15-18,20,36H2,(H,37,40)
• InChIKey: RQNKSJUUISESHB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.17
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 131976472) is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is RQNKSJUUISESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O5S2/c32-24-9-5-21(6-10-24)27-4-2-1-3-23(27)20-38-15-17-39(18-16-38)25-11-7-22(8-12-25)30(40)37-46(43,44)26-13-14-28(36)29(19-26)45(41,42)31(33,34)35/h1-14,19H,15-18,20,36H2,(H,37,40).

What are the key properties of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 693.17 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).