3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C23H24N4O7S — CID 16539249

IUPAC3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H24N4O7S/c1-14-7-8-16(13-19(14)35(32,33)26-9-11-34-12-10-26)24-21(28)15(2)27-22(29)18-6-4-3-5-17(18)20(25-27)23(30)31/h3-8,13,15H,9-12H2,1-2H3,(H,24,28)(H,30,31)
InChIKeySYIKXGDDOQPNJH-UHFFFAOYSA-N
MW500.53 g/mol
LogP1.62
Rot. Bonds6

About 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539249) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539249
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H24N4O7S/c1-14-7-8-16(13-19(14)35(32,33)26-9-11-34-12-10-26)24-21(28)15(2)27-22(29)18-6-4-3-5-17(18)20(25-27)23(30)31/h3-8,13,15H,9-12H2,1-2H3,(H,24,28)(H,30,31)
InChIKeySYIKXGDDOQPNJH-UHFFFAOYSA-N
XLogP1.62
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55343028
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 41144591
(2R)-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 25347097
(2S)-2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 41000946
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
(3R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-phenylbutanamide
CID 7689032
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975600
(2R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenoxybutanamide
CID 26521362
(2R)-2-acetamido-3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 9243660
3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539148
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 92627242
(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124809702

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16539249) is 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is SYIKXGDDOQPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-14-7-8-16(13-19(14)35(32,33)26-9-11-34-12-10-26)24-21(28)15(2)27-22(29)18-6-4-3-5-17(18)20(25-27)23(30)31/h3-8,13,15H,9-12H2,1-2H3,(H,24,28)(H,30,31).
What are the key properties of 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).