4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide

C20H22N4O4S — CID 2161691

IUPAC4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O4S/c1-2-13-24-20(26)17-6-4-3-5-16(17)18(23-24)19(25)22-12-11-14-7-9-15(10-8-14)29(21,27)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H2,21,27,28)
InChIKeyLPEJCOZSTMNJBI-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.43
Rot. Bonds7

About 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide

4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide (PubChem CID 2161691) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
PubChem CID2161691
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O4S/c1-2-13-24-20(26)17-6-4-3-5-16(17)18(23-24)19(25)22-12-11-14-7-9-15(10-8-14)29(21,27)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H2,21,27,28)
InChIKeyLPEJCOZSTMNJBI-UHFFFAOYSA-N
XLogP1.43
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 4832947
N-benzyl-3-methyl-4-oxophthalazine-1-carboxamide
CID 1503600
N,N-diethyl-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 1979983
3-methyl-4-oxo-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 2955469
2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]-N,N-dimethylacetamide
CID 1918785
US20230159469, Example 97
CID 157040134
N-(2-methoxyethyl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 644993
2-{4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2(1H)-yl}acetamide
CID 1146880
N-butyl-2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzenesulfonamide
CID 1846173
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 2083384
3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107726
3-ethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
CID 2161709

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide (CID 2161691) is 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide is CCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide?
The InChIKey is LPEJCOZSTMNJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-2-13-24-20(26)17-6-4-3-5-16(17)18(23-24)19(25)22-12-11-14-7-9-15(10-8-14)29(21,27)28/h3-10H,2,11-13H2,1H3,(H,22,25)(H2,21,27,28).
What are the key properties of 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide?
4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propyl-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 2161691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).