N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide

C19H21N3O4S — CID 644993

IUPACN-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(12-17(13)27(24,25)20-10-11-26-3)18-15-6-4-5-7-16(15)19(23)22(2)21-18/h4-9,12,20H,10-11H2,1-3H3
InChIKeyIVPXKTFKBQQHGV-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.83
Rot. Bonds6

About N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide

N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide (PubChem CID 644993) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
PubChem CID644993
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(12-17(13)27(24,25)20-10-11-26-3)18-15-6-4-5-7-16(15)19(23)22(2)21-18/h4-9,12,20H,10-11H2,1-3H3
InChIKeyIVPXKTFKBQQHGV-UHFFFAOYSA-N
XLogP1.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 742945
3-morpholin-4-ylsulfonyl-N-(1-phenylethylideneamino)benzamide
CID 4283114
2-methyl-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-1(2H)-phthalazinone
CID 1080067
N-(2-Methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl)methanesulfonamide
CID 1085031
N,N-diethyl-2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 1979983
2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide
CID 2006835
2-{4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2(1H)-yl}-N,N-dimethylacetamide
CID 1918785
US20230159469, Example 97
CID 157040134
ethyl 2-[[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]sulfonylamino]acetate
CID 660518
2-[[2-Methyl-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]sulfonylamino]acetic acid ethyl ester
CID 661612
2-{4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2(1H)-yl}acetamide
CID 1146880
methyl {4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2(1H)-yl}acetate
CID 1146881

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide (CID 644993) is N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide is COCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C.
What is the InChIKey of N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
The InChIKey is IVPXKTFKBQQHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-8-9-14(12-17(13)27(24,25)20-10-11-26-3)18-15-6-4-5-7-16(15)19(23)22(2)21-18/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide?
N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide has a molecular weight of 387.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).