5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C26H26N4O4S — CID 3429039

IUPAC5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C26H26N4O4S/c1-17-8-9-18(15-24(17)35(32,33)27-16-21-5-4-14-34-21)25-22-6-2-3-7-23(22)26(30-29-25)28-19-10-12-20(31)13-11-19/h2-3,6-13,15,21,27,31H,4-5,14,16H2,1H3,(H,28,30)
InChIKeyVNGBAFRDZFOCOK-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.51
Rot. Bonds7

About 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3429039) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3429039
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C26H26N4O4S/c1-17-8-9-18(15-24(17)35(32,33)27-16-21-5-4-14-34-21)25-22-6-2-3-7-23(22)26(30-29-25)28-19-10-12-20(31)13-11-19/h2-3,6-13,15,21,27,31H,4-5,14,16H2,1H3,(H,28,30)
InChIKeyVNGBAFRDZFOCOK-UHFFFAOYSA-N
XLogP4.51
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide 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 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3429039) is 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is VNGBAFRDZFOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17-8-9-18(15-24(17)35(32,33)27-16-21-5-4-14-34-21)25-22-6-2-3-7-23(22)26(30-29-25)28-19-10-12-20(31)13-11-19/h2-3,6-13,15,21,27,31H,4-5,14,16H2,1H3,(H,28,30).
What are the key properties of 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3429039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).