N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide

C25H24N4O6S — CID 4842619

IUPACN-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O6S/c1-3-14-29-25(32)20-7-5-4-6-19(20)23(27-29)24(31)26-21-15-18(12-13-22(21)30)36(33,34)28-16-8-10-17(35-2)11-9-16/h4-13,15,28,30H,3,14H2,1-2H3,(H,26,31)
InChIKeyQFLPSZWUKLFWDO-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.57
Rot. Bonds8

About N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 4842619) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID4842619
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC NameN-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O6S/c1-3-14-29-25(32)20-7-5-4-6-19(20)23(27-29)24(31)26-21-15-18(12-13-22(21)30)36(33,34)28-16-8-10-17(35-2)11-9-16/h4-13,15,28,30H,3,14H2,1-2H3,(H,26,31)
InChIKeyQFLPSZWUKLFWDO-UHFFFAOYSA-N
XLogP3.57
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 139033920
3-[2-(4-Methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4317858
N-(5-(N-(3-chlorophenyl)sulfamoyl)-2-hydroxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 24673104
N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 16296311
N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 139033918
N-[5-(azocan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 145946047
N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 4224502
4-(azepan-1-ylsulfonyl)-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4337954
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4832415
N-(3-(N-(2-Chlorophenyl)sulfamoyl)-4-methoxyphenyl)-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4874869
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4876785
[2-[5-(Dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 5110548

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 4842619) is N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)c2ccccc2c1=O.
What is the InChIKey of N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is QFLPSZWUKLFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-3-14-29-25(32)20-7-5-4-6-19(20)23(27-29)24(31)26-21-15-18(12-13-22(21)30)36(33,34)28-16-8-10-17(35-2)11-9-16/h4-13,15,28,30H,3,14H2,1-2H3,(H,26,31).
What are the key properties of N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 4842619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).