4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

C26H25F4N3O3S — CID 94862892

IUPAC4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESO=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F4N3O3S/c27-21-9-11-23(12-10-21)37(35,36)31-24(17-19-5-2-1-3-6-19)25(34)33-15-13-32(14-16-33)22-8-4-7-20(18-22)26(28,29)30/h1-12,18,24,31H,13-17H2/t24-/m1/s1
InChIKeyXTDLRJVFGYQGJZ-XMMPIXPASA-N
MW535.56 g/mol
LogP4.08
Rot. Bonds7

About 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 94862892) has the molecular formula C26H25F4N3O3S and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID94862892
Molecular FormulaC26H25F4N3O3S
Molecular Weight535.56 g/mol
Exact Mass535.16
IUPAC Name4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESO=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F4N3O3S/c27-21-9-11-23(12-10-21)37(35,36)31-24(17-19-5-2-1-3-6-19)25(34)33-15-13-32(14-16-33)22-8-4-7-20(18-22)26(28,29)30/h1-12,18,24,31H,13-17H2/t24-/m1/s1
InChIKeyXTDLRJVFGYQGJZ-XMMPIXPASA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 30143135
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 110497930
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 30144458
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 3237733
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862790
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 30143645

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (CID 94862892) is 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is XTDLRJVFGYQGJZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25F4N3O3S/c27-21-9-11-23(12-10-21)37(35,36)31-24(17-19-5-2-1-3-6-19)25(34)33-15-13-32(14-16-33)22-8-4-7-20(18-22)26(28,29)30/h1-12,18,24,31H,13-17H2/t24-/m1/s1.
What are the key properties of 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 535.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94862892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).