N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide

C24H25F3N6O4S — CID 24872485

IUPACN-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C24H25F3N6O4S/c1-17(30-18-2-6-20(7-3-18)37-24(25,26)27)23(34)33-14-12-32(13-15-33)19-4-8-21(9-5-19)38(35,36)31-22-10-11-28-16-29-22/h2-11,16-17,30H,12-15H2,1H3,(H,28,29,31)
InChIKeyOTGSPJLHZMWHAJ-UHFFFAOYSA-N
MW550.56 g/mol
LogP3.33
Rot. Bonds8

About N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide

N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 24872485) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID24872485
Molecular FormulaC24H25F3N6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC NameN-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C24H25F3N6O4S/c1-17(30-18-2-6-20(7-3-18)37-24(25,26)27)23(34)33-14-12-32(13-15-33)19-4-8-21(9-5-19)38(35,36)31-22-10-11-28-16-29-22/h2-11,16-17,30H,12-15H2,1H3,(H,28,29,31)
InChIKeyOTGSPJLHZMWHAJ-UHFFFAOYSA-N
XLogP3.33
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995
4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 89178476
4-[4-[(2R)-2-hydroxy-4-phenylbutanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161078777
4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158050829
4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide (CID 24872485) is N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide is CC(Nc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is OTGSPJLHZMWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-17(30-18-2-6-20(7-3-18)37-24(25,26)27)23(34)33-14-12-32(13-15-33)19-4-8-21(9-5-19)38(35,36)31-22-10-11-28-16-29-22/h2-11,16-17,30H,12-15H2,1H3,(H,28,29,31).
What are the key properties of N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide?
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 550.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24872485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).