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

C25H28N4O5S — CID 159364440

IUPACN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
SMILESC.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO
InChIInChI=1S/C24H24N4O5S.CH4/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17;/h3-13,28-31H,14H2,1-2H3,(H,25,27);1H4
InChIKeyLIYIDOUYDUHGEY-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.67
Rot. Bonds7

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

N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane (PubChem CID 159364440) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane.

Molecular Properties

Compound NameN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
PubChem CID159364440
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
SMILESC.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO
InChIInChI=1S/C24H24N4O5S.CH4/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17;/h3-13,28-31H,14H2,1-2H3,(H,25,27);1H4
InChIKeyLIYIDOUYDUHGEY-UHFFFAOYSA-N
XLogP3.67
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
CID 158554257
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-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 6404077
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
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
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 N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane?
The IUPAC name of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane (CID 159364440) is N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane.
What is the SMILES notation for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane?
The canonical SMILES for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane is C.Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(O)CO.
What is the InChIKey of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane?
The InChIKey is LIYIDOUYDUHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S.CH4/c1-15-10-11-16(12-21(15)34(32,33)28-24(2,31)14-29)22-19-8-3-4-9-20(19)23(27-26-22)25-17-6-5-7-18(30)13-17;/h3-13,28-31H,14H2,1-2H3,(H,25,27);1H4.
What are the key properties of N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane?
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane has a molecular weight of 496.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane is sourced from PubChem (CID 159364440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).