5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide

C24H23FN4O2S — CID 1417259

IUPAC5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C24H23FN4O2S/c1-15(2)29-32(30,31)22-14-17(9-8-16(22)3)23-20-6-4-5-7-21(20)24(28-27-23)26-19-12-10-18(25)11-13-19/h4-15,29H,1-3H3,(H,26,28)
InChIKeyLPELHMXRSVOGEO-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.17
Rot. Bonds6

About 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide

5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 1417259) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID1417259
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C24H23FN4O2S/c1-15(2)29-32(30,31)22-14-17(9-8-16(22)3)23-20-6-4-5-7-21(20)24(28-27-23)26-19-12-10-18(25)11-13-19/h4-15,29H,1-3H3,(H,26,28)
InChIKeyLPELHMXRSVOGEO-UHFFFAOYSA-N
XLogP5.17
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 1417259) is 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LPELHMXRSVOGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-15(2)29-32(30,31)22-14-17(9-8-16(22)3)23-20-6-4-5-7-21(20)24(28-27-23)26-19-12-10-18(25)11-13-19/h4-15,29H,1-3H3,(H,26,28).
What are the key properties of 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 450.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 1417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).