ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate

C19H19N3O5S — CID 660518

IUPACethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H19N3O5S/c1-3-27-17(23)11-20-28(25,26)16-10-13(9-8-12(16)2)18-14-6-4-5-7-15(14)19(24)22-21-18/h4-10,20H,3,11H2,1-2H3,(H,22,24)
InChIKeyLDNHPKZGVPFPFH-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.74
Rot. Bonds6

About ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate

ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate (PubChem CID 660518) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate
PubChem CID660518
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H19N3O5S/c1-3-27-17(23)11-20-28(25,26)16-10-13(9-8-12(16)2)18-14-6-4-5-7-15(14)19(24)22-21-18/h4-10,20H,3,11H2,1-2H3,(H,22,24)
InChIKeyLDNHPKZGVPFPFH-UHFFFAOYSA-N
XLogP1.74
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate (CID 660518) is ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C.
What is the InChIKey of ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate?
The InChIKey is LDNHPKZGVPFPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-17(23)11-20-28(25,26)16-10-13(9-8-12(16)2)18-14-6-4-5-7-15(14)19(24)22-21-18/h4-10,20H,3,11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate?
ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate has a molecular weight of 401.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 660518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).