N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C21H24N4O5S — CID 55389586

IUPACN-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCON(C)S(=O)(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H24N4O5S/c1-14(2)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-15-9-11-16(12-10-15)31(28,29)24(3)30-4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyWIUXPKARBYVTCY-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.49
Rot. Bonds7

About N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55389586) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55389586
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCON(C)S(=O)(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H24N4O5S/c1-14(2)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-15-9-11-16(12-10-15)31(28,29)24(3)30-4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyWIUXPKARBYVTCY-UHFFFAOYSA-N
XLogP2.49
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-4-oxophthalazine-1-carboxamide
CID 17406671
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815755
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-[4-(diethylsulfamoyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17398748
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
3-(2-methylpropyl)-4-oxo-N-[3-(sulfamoylamino)phenyl]phthalazine-1-carboxamide
CID 55551620

Frequently Asked Questions

What is the IUPAC name of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55389586) is N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CON(C)S(=O)(=O)c1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WIUXPKARBYVTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-14(2)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-15-9-11-16(12-10-15)31(28,29)24(3)30-4/h5-12,14H,13H2,1-4H3,(H,22,26).
What are the key properties of N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55389586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).