N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

C21H16FN3O3S — CID 2929094

IUPACN-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O3S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)24-23-20)12-19(13)29(27,28)25-16-10-8-15(22)9-11-16/h2-12,25H,1H3,(H,24,26)
InChIKeyOARXDWGYJKVFGU-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.84
Rot. Bonds4

About N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 2929094) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID2929094
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC NameN-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O3S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)24-23-20)12-19(13)29(27,28)25-16-10-8-15(22)9-11-16/h2-12,25H,1H3,(H,24,26)
InChIKeyOARXDWGYJKVFGU-UHFFFAOYSA-N
XLogP3.84
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (CID 2929094) is N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is OARXDWGYJKVFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)24-23-20)12-19(13)29(27,28)25-16-10-8-15(22)9-11-16/h2-12,25H,1H3,(H,24,26).
What are the key properties of N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 409.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 2929094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).