5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

C23H22N4O4S — CID 2905509

IUPAC5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCCO
InChIInChI=1S/C23H22N4O4S/c1-15-9-10-16(13-21(15)32(30,31)24-11-12-28)22-19-7-2-3-8-20(19)23(27-26-22)25-17-5-4-6-18(29)14-17/h2-10,13-14,24,28-29H,11-12H2,1H3,(H,25,27)
InChIKeyICDVOYFPCBJIIZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.33
Rot. Bonds7

About 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (PubChem CID 2905509) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
PubChem CID2905509
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCCO
InChIInChI=1S/C23H22N4O4S/c1-15-9-10-16(13-21(15)32(30,31)24-11-12-28)22-19-7-2-3-8-20(19)23(27-26-22)25-17-5-4-6-18(29)14-17/h2-10,13-14,24,28-29H,11-12H2,1H3,(H,25,27)
InChIKeyICDVOYFPCBJIIZ-UHFFFAOYSA-N
XLogP3.33
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (CID 2905509) is 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCCO.
What is the InChIKey of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is ICDVOYFPCBJIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-9-10-16(13-21(15)32(30,31)24-11-12-28)22-19-7-2-3-8-20(19)23(27-26-22)25-17-5-4-6-18(29)14-17/h2-10,13-14,24,28-29H,11-12H2,1H3,(H,25,27).
What are the key properties of 5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.33, 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-(2-hydroxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 2905509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).