N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C21H21N3O4S — CID 46547828

IUPACN-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C21H21N3O4S/c25-20(13-19-17-7-3-4-8-18(17)21(26)24-23-19)22-14-9-11-16(12-10-14)29(27,28)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,22,25)(H,24,26)
InChIKeyZCUQOFXQIKRZDK-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.82
Rot. Bonds5

About N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 46547828) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID46547828
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C21H21N3O4S/c25-20(13-19-17-7-3-4-8-18(17)21(26)24-23-19)22-14-9-11-16(12-10-14)29(27,28)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,22,25)(H,24,26)
InChIKeyZCUQOFXQIKRZDK-UHFFFAOYSA-N
XLogP2.82
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 26703210
N-(4-cyclopentylsulfonylphenyl)butanamide
CID 110778666
N-(4-cyclopentylsulfonylphenyl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55611201
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4833881
N-(dicyclopropylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 36573611
N-(4-cyclopentylsulfonylphenyl)-3-phenylbutanamide
CID 42957046
N-naphthalen-1-yl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17403437
N-(2-chloro-5-methylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8002235
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
methyl 2-chloro-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzoate
CID 167776226

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 46547828) is N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is ZCUQOFXQIKRZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-20(13-19-17-7-3-4-8-18(17)21(26)24-23-19)22-14-9-11-16(12-10-14)29(27,28)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,22,25)(H,24,26).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 46547828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).