ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate

C27H24N6O4S2 — CID 25047984

IUPACethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H24N6O4S2/c1-3-23-29-32-27(38-23)33-39(35,36)20-15-13-19(14-16-20)28-25-22-8-6-5-7-21(22)24(30-31-25)17-9-11-18(12-10-17)26(34)37-4-2/h5-16H,3-4H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyYVNVXBGHWRAIPH-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.43
Rot. Bonds9

About ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate

ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate (PubChem CID 25047984) has the molecular formula C27H24N6O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate
PubChem CID25047984
Molecular FormulaC27H24N6O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC Nameethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H24N6O4S2/c1-3-23-29-32-27(38-23)33-39(35,36)20-15-13-19(14-16-20)28-25-22-8-6-5-7-21(22)24(30-31-25)17-9-11-18(12-10-17)26(34)37-4-2/h5-16H,3-4H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyYVNVXBGHWRAIPH-UHFFFAOYSA-N
XLogP5.43
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate with MolForge

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Related Compounds

4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 3142176
4-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 6407153
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
4-cyclopentyloxy-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
CID 50739495
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1244336
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
2-methyl-4-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607951
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 16804484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate (CID 25047984) is ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate is CCOC(=O)c1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate?
The InChIKey is YVNVXBGHWRAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S2/c1-3-23-29-32-27(38-23)33-39(35,36)20-15-13-19(14-16-20)28-25-22-8-6-5-7-21(22)24(30-31-25)17-9-11-18(12-10-17)26(34)37-4-2/h5-16H,3-4H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate?
ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate has a molecular weight of 560.66 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 25047984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).