5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane

C26H30N4O4S — CID 158554257

IUPAC5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
SMILESC.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C25H26N4O4S.CH4/c1-16-11-12-17(13-22(16)34(32,33)29-25(2,3)15-30)23-20-9-4-5-10-21(20)24(28-27-23)26-18-7-6-8-19(31)14-18;/h4-14,29-31H,15H2,1-3H3,(H,26,28);1H4
InChIKeyHQBYPAJXXSDTQR-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.74
Rot. Bonds7

About 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane

5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane (PubChem CID 158554257) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane.

Molecular Properties

Compound Name5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
PubChem CID158554257
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
SMILESC.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C25H26N4O4S.CH4/c1-16-11-12-17(13-22(16)34(32,33)29-25(2,3)15-30)23-20-9-4-5-10-21(20)24(28-27-23)26-18-7-6-8-19(31)14-18;/h4-14,29-31H,15H2,1-3H3,(H,26,28);1H4
InChIKeyHQBYPAJXXSDTQR-UHFFFAOYSA-N
XLogP4.74
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
CID 159364440
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 6404077
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6404016
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1416169
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol
CID 169230489
5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane?
The IUPAC name of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane (CID 158554257) is 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane.
What is the SMILES notation for 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane?
The canonical SMILES for 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane is C.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane?
The InChIKey is HQBYPAJXXSDTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.CH4/c1-16-11-12-17(13-22(16)34(32,33)29-25(2,3)15-30)23-20-9-4-5-10-21(20)24(28-27-23)26-18-7-6-8-19(31)14-18;/h4-14,29-31H,15H2,1-3H3,(H,26,28);1H4.
What are the key properties of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane?
5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane has a molecular weight of 494.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane is sourced from PubChem (CID 158554257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).