6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine

C18H20N4O5S — CID 157039972

IUPAC6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine
SMILESCOc1cc2c(Cc3ccc(NS(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O5S/c1-22-18(23)14-10-17(27-3)16(26-2)9-13(14)15(20-22)8-11-4-6-12(7-5-11)21-28(19,24)25/h4-7,9-10,21H,8H2,1-3H3,(H2,19,24,25)
InChIKeyUMABHFVPGJFMDI-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.16
Rot. Bonds6

About 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine

6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine (PubChem CID 157039972) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine
PubChem CID157039972
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine
SMILESCOc1cc2c(Cc3ccc(NS(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O5S/c1-22-18(23)14-10-17(27-3)16(26-2)9-13(14)15(20-22)8-11-4-6-12(7-5-11)21-28(19,24)25/h4-7,9-10,21H,8H2,1-3H3,(H2,19,24,25)
InChIKeyUMABHFVPGJFMDI-UHFFFAOYSA-N
XLogP1.16
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine (CID 157039972) is 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine is COc1cc2c(Cc3ccc(NS(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine?
The InChIKey is UMABHFVPGJFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-22-18(23)14-10-17(27-3)16(26-2)9-13(14)15(20-22)8-11-4-6-12(7-5-11)21-28(19,24)25/h4-7,9-10,21H,8H2,1-3H3,(H2,19,24,25).
What are the key properties of 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine?
6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine has a molecular weight of 404.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-oxo-4-[[4-(sulfamoylamino)phenyl]methyl]phthalazine is sourced from PubChem (CID 157039972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).