1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine

C18H19FN4O5S — CID 169491411

IUPAC1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine
SMILESCOc1cc2c(cc1OC)C(c1ccc(CN(C)S(N)(=O)=O)c(F)c1)N=NC2=O
InChIInChI=1S/C18H19FN4O5S/c1-23(29(20,25)26)9-11-5-4-10(6-14(11)19)17-12-7-15(27-2)16(28-3)8-13(12)18(24)22-21-17/h4-8,17H,9H2,1-3H3,(H2,20,25,26)
InChIKeyBTQVFRBCWOTUQL-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.17
Rot. Bonds6

About 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine

1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine (PubChem CID 169491411) has the molecular formula C18H19FN4O5S and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine.

Molecular Properties

Compound Name1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine
PubChem CID169491411
Molecular FormulaC18H19FN4O5S
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine
SMILESCOc1cc2c(cc1OC)C(c1ccc(CN(C)S(N)(=O)=O)c(F)c1)N=NC2=O
InChIInChI=1S/C18H19FN4O5S/c1-23(29(20,25)26)9-11-5-4-10(6-14(11)19)17-12-7-15(27-2)16(28-3)8-13(12)18(24)22-21-17/h4-8,17H,9H2,1-3H3,(H2,20,25,26)
InChIKeyBTQVFRBCWOTUQL-UHFFFAOYSA-N
XLogP2.17
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine?
The IUPAC name of 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine (CID 169491411) is 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine.
What is the SMILES notation for 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine?
The canonical SMILES for 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine is COc1cc2c(cc1OC)C(c1ccc(CN(C)S(N)(=O)=O)c(F)c1)N=NC2=O.
What is the InChIKey of 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine?
The InChIKey is BTQVFRBCWOTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5S/c1-23(29(20,25)26)9-11-5-4-10(6-14(11)19)17-12-7-15(27-2)16(28-3)8-13(12)18(24)22-21-17/h4-8,17H,9H2,1-3H3,(H2,20,25,26).
What are the key properties of 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine?
1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine has a molecular weight of 422.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-6,7-dimethoxy-4-oxo-1H-phthalazine is sourced from PubChem (CID 169491411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).