2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide

C27H29N5O4S — CID 1419361

IUPAC2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)ccc1C
InChIInChI=1S/C27H29N5O4S/c1-4-32(5-2)37(34,35)24-16-19(11-10-18(24)3)26-22-8-6-7-9-23(22)27(31-30-26)29-20-12-14-21(15-13-20)36-17-25(28)33/h6-16H,4-5,17H2,1-3H3,(H2,28,33)(H,29,31)
InChIKeyRDDZUMZDCDOBFW-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.24
Rot. Bonds10

About 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide

2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide (PubChem CID 1419361) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
PubChem CID1419361
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)ccc1C
InChIInChI=1S/C27H29N5O4S/c1-4-32(5-2)37(34,35)24-16-19(11-10-18(24)3)26-22-8-6-7-9-23(22)27(31-30-26)29-20-12-14-21(15-13-20)36-17-25(28)33/h6-16H,4-5,17H2,1-3H3,(H2,28,33)(H,29,31)
InChIKeyRDDZUMZDCDOBFW-UHFFFAOYSA-N
XLogP4.24
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide with MolForge

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Related Compounds

methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 5292454
5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
N-(4-fluorophenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
CID 1415597
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[4-[4-(piperidine-1-carbonyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 6404077
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2-phenoxyethoxy)acetamide
CID 55752933
N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
CID 6407320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The IUPAC name of 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide (CID 1419361) is 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide is CCN(CC)S(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)ccc1C.
What is the InChIKey of 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The InChIKey is RDDZUMZDCDOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-4-32(5-2)37(34,35)24-16-19(11-10-18(24)3)26-22-8-6-7-9-23(22)27(31-30-26)29-20-12-14-21(15-13-20)36-17-25(28)33/h6-16H,4-5,17H2,1-3H3,(H2,28,33)(H,29,31).
What are the key properties of 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide has a molecular weight of 519.63 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 1419361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).