N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H13FN4O4S — CID 166222246

IUPACN-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(F)c1
InChIInChI=1S/C17H13FN4O4S/c1-27(25,26)11-7-6-10(14(18)8-11)9-19-21-17(24)15-12-4-2-3-5-13(12)16(23)22-20-15/h2-9H,1H3,(H,21,24)(H,22,23)/b19-9+
InChIKeyQGHXXOUVEGZJCH-DJKKODMXSA-N
MW388.38 g/mol
LogP1.23
Rot. Bonds4

About N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 166222246) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID166222246
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC NameN-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(F)c1
InChIInChI=1S/C17H13FN4O4S/c1-27(25,26)11-7-6-10(14(18)8-11)9-19-21-17(24)15-12-4-2-3-5-13(12)16(23)22-20-15/h2-9H,1H3,(H,21,24)(H,22,23)/b19-9+
InChIKeyQGHXXOUVEGZJCH-DJKKODMXSA-N
XLogP1.23
TPSA121.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
[(2-fluoro-4-methylsulfonylphenyl)methylideneamino]urea
CID 168534018
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176921
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 166222246) is N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is CS(=O)(=O)c1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(F)c1.
What is the InChIKey of N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is QGHXXOUVEGZJCH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c1-27(25,26)11-7-6-10(14(18)8-11)9-19-21-17(24)15-12-4-2-3-5-13(12)16(23)22-20-15/h2-9H,1H3,(H,21,24)(H,22,23)/b19-9+.
What are the key properties of N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 388.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 166222246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).