N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C25H22Cl2N4O5S — CID 17308350

IUPACN-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(S(=O)(=O)N(CCO)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H22Cl2N4O5S/c1-30-25(34)20-5-3-2-4-19(20)23(29-30)15-24(33)28-16-6-9-18(10-7-16)37(35,36)31(12-13-32)17-8-11-21(26)22(27)14-17/h2-11,14,32H,12-13,15H2,1H3,(H,28,33)
InChIKeyMLZMFDIYIIPDEY-UHFFFAOYSA-N
MW561.45 g/mol
LogP3.61
Rot. Bonds8

About N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 17308350) has the molecular formula C25H22Cl2N4O5S and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID17308350
Molecular FormulaC25H22Cl2N4O5S
Molecular Weight561.45 g/mol
Exact Mass560.07
IUPAC NameN-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(S(=O)(=O)N(CCO)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H22Cl2N4O5S/c1-30-25(34)20-5-3-2-4-19(20)23(29-30)15-24(33)28-16-6-9-18(10-7-16)37(35,36)31(12-13-32)17-8-11-21(26)22(27)14-17/h2-11,14,32H,12-13,15H2,1H3,(H,28,33)
InChIKeyMLZMFDIYIIPDEY-UHFFFAOYSA-N
XLogP3.61
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
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CID 1267410
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17321943
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 2972583
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882327
N-(3,5-difluoro-4-methoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71890002
N-(3-benzoylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17122264
N-[3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]benzamide
CID 55796721
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
2-(3-methyl-4-oxophthalazin-1-yl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 17460529
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509500
N-(3,4-dichlorophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 17308350) is N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)Nc2ccc(S(=O)(=O)N(CCO)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is MLZMFDIYIIPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5S/c1-30-25(34)20-5-3-2-4-19(20)23(29-30)15-24(33)28-16-6-9-18(10-7-16)37(35,36)31(12-13-32)17-8-11-21(26)22(27)14-17/h2-11,14,32H,12-13,15H2,1H3,(H,28,33).
What are the key properties of N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 561.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dichlorophenyl)-(2-hydroxyethyl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 17308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).