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

C31H27ClF4N4O3S — CID 131976296

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

N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131976296) has the molecular formula C31H27ClF4N4O3S and a molecular weight of 647.09 g/mol. Its IUPAC name is N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 131976296
• Molecular Formula: C31H27ClF4N4O3S
• Molecular Weight: 647.09 g/mol
• Exact Mass: 646.14
• IUPAC Name: N-[4-amino-2-fluoro-3-(trifluoromethyl)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)c(F)c1C(F)(F)F
• InChI: InChI=1S/C31H27ClF4N4O3S/c32-23-9-5-20(6-10-23)25-4-2-1-3-22(25)19-39-15-17-40(18-16-39)24-11-7-21(8-12-24)30(41)38-44(42,43)27-14-13-26(37)28(29(27)33)31(34,35)36/h1-14H,15-19,37H2,(H,38,41)
• InChIKey: HVWBLNFXNCEZTL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 131976296) is N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

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

The canonical SMILES for N-[4-amino-2-fluoro-3-(trifluoromethyl)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)c(F)c1C(F)(F)F.

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

The InChIKey is HVWBLNFXNCEZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF4N4O3S/c32-23-9-5-20(6-10-23)25-4-2-1-3-22(25)19-39-15-17-40(18-16-39)24-11-7-21(8-12-24)30(41)38-44(42,43)27-14-13-26(37)28(29(27)33)31(34,35)36/h1-14H,15-19,37H2,(H,38,41).

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

N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 647.09 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).