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

C20H21N3O5S — CID 661612

IUPACethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C20H21N3O5S/c1-4-28-18(24)12-21-29(26,27)17-11-14(10-9-13(17)2)19-15-7-5-6-8-16(15)20(25)23(3)22-19/h5-11,21H,4,12H2,1-3H3
InChIKeySCNANPLSNGDYJM-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.75
Rot. Bonds6

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

ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate (PubChem CID 661612) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate
PubChem CID661612
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C20H21N3O5S/c1-4-28-18(24)12-21-29(26,27)17-11-14(10-9-13(17)2)19-15-7-5-6-8-16(15)20(25)23(3)22-19/h5-11,21H,4,12H2,1-3H3
InChIKeySCNANPLSNGDYJM-UHFFFAOYSA-N
XLogP1.75
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate (CID 661612) is ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C.
What is the InChIKey of ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate?
The InChIKey is SCNANPLSNGDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-18(24)12-21-29(26,27)17-11-14(10-9-13(17)2)19-15-7-5-6-8-16(15)20(25)23(3)22-19/h5-11,21H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate?
ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate has a molecular weight of 415.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).