N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

C23H21FN4O2S — CID 6407323

IUPACN-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)ccc1C
InChIInChI=1S/C23H21FN4O2S/c1-3-25-31(29,30)21-14-16(9-8-15(21)2)22-19-6-4-5-7-20(19)23(28-27-22)26-18-12-10-17(24)11-13-18/h4-14,25H,3H2,1-2H3,(H,26,28)
InChIKeyAUEJBAVROICCRD-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.79
Rot. Bonds6

About N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 6407323) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
PubChem CID6407323
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)ccc1C
InChIInChI=1S/C23H21FN4O2S/c1-3-25-31(29,30)21-14-16(9-8-15(21)2)22-19-6-4-5-7-20(19)23(28-27-22)26-18-12-10-17(24)11-13-18/h4-14,25H,3H2,1-2H3,(H,26,28)
InChIKeyAUEJBAVROICCRD-UHFFFAOYSA-N
XLogP4.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (CID 6407323) is N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is CCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)ccc1C.
What is the InChIKey of N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is AUEJBAVROICCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-3-25-31(29,30)21-14-16(9-8-15(21)2)22-19-6-4-5-7-20(19)23(28-27-22)26-18-12-10-17(24)11-13-18/h4-14,25H,3H2,1-2H3,(H,26,28).
What are the key properties of N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 436.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 6407323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).