5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

C23H20N4O4S — CID 1420015

IUPAC5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)ccc1C
InChIInChI=1S/C23H20N4O4S/c1-14-7-8-15(11-21(14)32(28,29)24-2)22-17-5-3-4-6-18(17)23(27-26-22)25-16-9-10-19-20(12-16)31-13-30-19/h3-12,24H,13H2,1-2H3,(H,25,27)
InChIKeyYGSDQHAJSZKNPR-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.99
Rot. Bonds5

About 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (PubChem CID 1420015) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
PubChem CID1420015
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)ccc1C
InChIInChI=1S/C23H20N4O4S/c1-14-7-8-15(11-21(14)32(28,29)24-2)22-17-5-3-4-6-18(17)23(27-26-22)25-16-9-10-19-20(12-16)31-13-30-19/h3-12,24H,13H2,1-2H3,(H,25,27)
InChIKeyYGSDQHAJSZKNPR-UHFFFAOYSA-N
XLogP3.99
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (CID 1420015) is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)ccc1C.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is YGSDQHAJSZKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-7-8-15(11-21(14)32(28,29)24-2)22-17-5-3-4-6-18(17)23(27-26-22)25-16-9-10-19-20(12-16)31-13-30-19/h3-12,24H,13H2,1-2H3,(H,25,27).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 1420015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).