N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide

C25H24N4O4S — CID 25047788

IUPACN-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H24N4O4S/c1-17-6-7-18(16-23(17)34(31,32)28-19-8-10-20(30)11-9-19)24-21-4-2-3-5-22(21)25(27-26-24)29-12-14-33-15-13-29/h2-11,16,28,30H,12-15H2,1H3
InChIKeyAFOWGQLALQYIRC-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.95
Rot. Bonds5

About N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide

N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide (PubChem CID 25047788) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide
PubChem CID25047788
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H24N4O4S/c1-17-6-7-18(16-23(17)34(31,32)28-19-8-10-20(30)11-9-19)24-21-4-2-3-5-22(21)25(27-26-24)29-12-14-33-15-13-29/h2-11,16,28,30H,12-15H2,1H3
InChIKeyAFOWGQLALQYIRC-UHFFFAOYSA-N
XLogP3.95
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide (CID 25047788) is N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide?
The InChIKey is AFOWGQLALQYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-17-6-7-18(16-23(17)34(31,32)28-19-8-10-20(30)11-9-19)24-21-4-2-3-5-22(21)25(27-26-24)29-12-14-33-15-13-29/h2-11,16,28,30H,12-15H2,1H3.
What are the key properties of N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide?
N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-methyl-5-(4-morpholin-4-ylphthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 25047788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).