ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate

C25H24N4O5S — CID 2905413

IUPACethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIInChI=1S/C25H24N4O5S/c1-3-34-23(31)15-26-35(32,33)22-13-17(12-11-16(22)2)24-20-9-4-5-10-21(20)25(29-28-24)27-18-7-6-8-19(30)14-18/h4-14,26,30H,3,15H2,1-2H3,(H,27,29)
InChIKeySNHBDICPEUWKFO-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate

ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate (PubChem CID 2905413) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate
PubChem CID2905413
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Nameethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIInChI=1S/C25H24N4O5S/c1-3-34-23(31)15-26-35(32,33)22-13-17(12-11-16(22)2)24-20-9-4-5-10-21(20)25(29-28-24)27-18-7-6-8-19(30)14-18/h4-14,26,30H,3,15H2,1-2H3,(H,27,29)
InChIKeySNHBDICPEUWKFO-UHFFFAOYSA-N
XLogP3.90
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate with MolForge

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1390966
4-((4-(4-Methyl-3-(morpholinosulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 1394896
{5-[4-(Benzo[1,3]dioxol-5-ylamino)-phthalazin-1-yl]-2-methyl-benzenesulfonylamino}-acetic acid ethyl ester
CID 1559543
3-({4-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1-yl}amino)phenol
CID 1388090
3-[(4-{4-Methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}phthalazin-1-yl)amino]phenol
CID 2927575
5-{4-[(4-hydroxyphenyl)amino]phthalazin-1-yl}-2-methyl-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide
CID 3429039
N-tert-butyl-5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
CID 1391651
N-(1-hydroxy-2-methylpropan-2-yl)-5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
CID 1414431
3-({4-[4-Methyl-3-(piperidin-1-ylsulfonyl)phenyl]phthalazin-1-yl}amino)phenol
CID 1419934
N-(2-hydroxyethyl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1596298
4-((4-(4-Methyl-3-(piperidin-1-ylsulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 2904439
N-(2-hydroxyethyl)-5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
CID 2905509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate (CID 2905413) is ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C.
What is the InChIKey of ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate?
The InChIKey is SNHBDICPEUWKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-34-23(31)15-26-35(32,33)22-13-17(12-11-16(22)2)24-20-9-4-5-10-21(20)25(29-28-24)27-18-7-6-8-19(30)14-18/h4-14,26,30H,3,15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate?
ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate has a molecular weight of 492.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylphenyl]sulfonylamino]acetate is sourced from PubChem (CID 2905413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).