5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

C24H24N4O2S — CID 1417225

IUPAC5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)ccc1C
InChIInChI=1S/C24H24N4O2S/c1-15-9-10-16(2)21(13-15)26-24-20-8-6-5-7-19(20)23(27-28-24)18-12-11-17(3)22(14-18)31(29,30)25-4/h5-14,25H,1-4H3,(H,26,28)
InChIKeyVJNMIIKHSLDNNN-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.87
Rot. Bonds5

About 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (PubChem CID 1417225) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
PubChem CID1417225
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)ccc1C
InChIInChI=1S/C24H24N4O2S/c1-15-9-10-16(2)21(13-15)26-24-20-8-6-5-7-19(20)23(27-28-24)18-12-11-17(3)22(14-18)31(29,30)25-4/h5-14,25H,1-4H3,(H,26,28)
InChIKeyVJNMIIKHSLDNNN-UHFFFAOYSA-N
XLogP4.87
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (CID 1417225) is 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)ccc1C.
What is the InChIKey of 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is VJNMIIKHSLDNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-15-9-10-16(2)21(13-15)26-24-20-8-6-5-7-19(20)23(27-28-24)18-12-11-17(3)22(14-18)31(29,30)25-4/h5-14,25H,1-4H3,(H,26,28).
What are the key properties of 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dimethylanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 1417225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).