1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide

C23H20FN3O3S — CID 175387641

IUPAC1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide
SMILESCC(c1cccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c1)S(N)(=O)=O
InChIInChI=1S/C23H20FN3O3S/c1-15(31(25,29)30)17-5-4-6-18(13-17)22-20-7-2-3-8-21(20)23(28)27(26-22)14-16-9-11-19(24)12-10-16/h2-13,15H,14H2,1H3,(H2,25,29,30)
InChIKeyRKEOONRLMBZMPI-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide

1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide (PubChem CID 175387641) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide
PubChem CID175387641
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide
SMILESCC(c1cccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c1)S(N)(=O)=O
InChIInChI=1S/C23H20FN3O3S/c1-15(31(25,29)30)17-5-4-6-18(13-17)22-20-7-2-3-8-21(20)23(28)27(26-22)14-16-9-11-19(24)12-10-16/h2-13,15H,14H2,1H3,(H2,25,29,30)
InChIKeyRKEOONRLMBZMPI-UHFFFAOYSA-N
XLogP3.60
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide (CID 175387641) is 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide is CC(c1cccc(-c2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)c1)S(N)(=O)=O.
What is the InChIKey of 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is RKEOONRLMBZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-15(31(25,29)30)17-5-4-6-18(13-17)22-20-7-2-3-8-21(20)23(28)27(26-22)14-16-9-11-19(24)12-10-16/h2-13,15H,14H2,1H3,(H2,25,29,30).
What are the key properties of 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide?
1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 437.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 175387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).