4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol

C26H26N4O3S — CID 2904439

IUPAC4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H26N4O3S/c1-18-9-10-19(17-24(18)34(32,33)30-15-5-2-6-16-30)25-22-7-3-4-8-23(22)26(29-28-25)27-20-11-13-21(31)14-12-20/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,27,29)
InChIKeyUHTVWPSUTRVMDW-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.23
Rot. Bonds5

About 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol

4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol (PubChem CID 2904439) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
PubChem CID2904439
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H26N4O3S/c1-18-9-10-19(17-24(18)34(32,33)30-15-5-2-6-16-30)25-22-7-3-4-8-23(22)26(29-28-25)27-20-11-13-21(31)14-12-20/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,27,29)
InChIKeyUHTVWPSUTRVMDW-UHFFFAOYSA-N
XLogP5.23
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol (CID 2904439) is 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol is Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The InChIKey is UHTVWPSUTRVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18-9-10-19(17-24(18)34(32,33)30-15-5-2-6-16-30)25-22-7-3-4-8-23(22)26(29-28-25)27-20-11-13-21(31)14-12-20/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,27,29).
What are the key properties of 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol has a molecular weight of 474.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 2904439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).