N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C26H27N3O5S — CID 27832792

IUPACN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C
InChIInChI=1S/C26H27N3O5S/c1-16-14-19(35(33,34)28(3)4)15-22(17(16)2)27-23(30)12-7-13-29-25(31)20-10-5-8-18-9-6-11-21(24(18)20)26(29)32/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,27,30)
InChIKeyFOVUGYOEHGPPAW-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.72
Rot. Bonds7

About N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 27832792) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID27832792
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C
InChIInChI=1S/C26H27N3O5S/c1-16-14-19(35(33,34)28(3)4)15-22(17(16)2)27-23(30)12-7-13-29-25(31)20-10-5-8-18-9-6-11-21(24(18)20)26(29)32/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,27,30)
InChIKeyFOVUGYOEHGPPAW-UHFFFAOYSA-N
XLogP3.72
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
N-[4-(dimethylsulfamoyl)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 30436881
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
N-(2,3-dimethylphenyl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 113202033
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
CID 46454052
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 27832792) is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is FOVUGYOEHGPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-14-19(35(33,34)28(3)4)15-22(17(16)2)27-23(30)12-7-13-29-25(31)20-10-5-8-18-9-6-11-21(24(18)20)26(29)32/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,27,30).
What are the key properties of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 493.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 27832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).