5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

C25H26N4O4S — CID 1390966

IUPAC5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C25H26N4O4S/c1-16-8-9-17(14-22(16)34(32,33)29-25(2,3)15-30)23-20-6-4-5-7-21(20)24(28-27-23)26-18-10-12-19(31)13-11-18/h4-14,29-31H,15H2,1-3H3,(H,26,28)
InChIKeyXHCDDUJYKHCZTE-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.10
Rot. Bonds7

About 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 1390966) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID1390966
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C25H26N4O4S/c1-16-8-9-17(14-22(16)34(32,33)29-25(2,3)15-30)23-20-6-4-5-7-21(20)24(28-27-23)26-18-10-12-19(31)13-11-18/h4-14,29-31H,15H2,1-3H3,(H,26,28)
InChIKeyXHCDDUJYKHCZTE-UHFFFAOYSA-N
XLogP4.10
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (CID 1390966) is 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is XHCDDUJYKHCZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-8-9-17(14-22(16)34(32,33)29-25(2,3)15-30)23-20-6-4-5-7-21(20)24(28-27-23)26-18-10-12-19(31)13-11-18/h4-14,29-31H,15H2,1-3H3,(H,26,28).
What are the key properties of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 478.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 1390966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).