4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C24H26N6O4S — CID 89178476

IUPAC4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILES[H]/N=C/c1cccc(OC(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c1
InChIInChI=1S/C24H26N6O4S/c1-18(34-21-4-2-3-19(15-21)16-25)24(31)30-13-11-29(12-14-30)20-5-7-22(8-6-20)35(32,33)28-23-9-10-26-17-27-23/h2-10,15-18,25H,11-14H2,1H3,(H,26,27,28)/b25-16+
InChIKeyZEOQAMMFCOBDMI-PCLIKHOPSA-N
MW494.58 g/mol
LogP2.39
Rot. Bonds8

About 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 89178476) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID89178476
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILES[H]/N=C/c1cccc(OC(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c1
InChIInChI=1S/C24H26N6O4S/c1-18(34-21-4-2-3-19(15-21)16-25)24(31)30-13-11-29(12-14-30)20-5-7-22(8-6-20)35(32,33)28-23-9-10-26-17-27-23/h2-10,15-18,25H,11-14H2,1H3,(H,26,27,28)/b25-16+
InChIKeyZEOQAMMFCOBDMI-PCLIKHOPSA-N
XLogP2.39
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 24872485
4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
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-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 89178476) is 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is [H]/N=C/c1cccc(OC(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c1.
What is the InChIKey of 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ZEOQAMMFCOBDMI-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-18(34-21-4-2-3-19(15-21)16-25)24(31)30-13-11-29(12-14-30)20-5-7-22(8-6-20)35(32,33)28-23-9-10-26-17-27-23/h2-10,15-18,25H,11-14H2,1H3,(H,26,27,28)/b25-16+.
What are the key properties of 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 494.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 89178476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).