N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C20H20N4O8S — CID 108735916

IUPACN-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H20N4O8S/c1-32-10-9-22-33(30,31)14-7-5-13(6-8-14)11-21-17(25)12-23-19(26)15-3-2-4-16(24(28)29)18(15)20(23)27/h2-8,22H,9-12H2,1H3,(H,21,25)
InChIKeyQSDIYWTUWZCTRZ-UHFFFAOYSA-N
MW476.47 g/mol
LogP0.43
Rot. Bonds10

About N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108735916) has the molecular formula C20H20N4O8S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108735916
Molecular FormulaC20H20N4O8S
Molecular Weight476.47 g/mol
Exact Mass476.10
IUPAC NameN-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H20N4O8S/c1-32-10-9-22-33(30,31)14-7-5-13(6-8-14)11-21-17(25)12-23-19(26)15-3-2-4-16(24(28)29)18(15)20(23)27/h2-8,22H,9-12H2,1H3,(H,21,25)
InChIKeyQSDIYWTUWZCTRZ-UHFFFAOYSA-N
XLogP0.43
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26999144
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide;hydrochloride
CID 119296315
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108735916) is N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is COCCNS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is QSDIYWTUWZCTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8S/c1-32-10-9-22-33(30,31)14-7-5-13(6-8-14)11-21-17(25)12-23-19(26)15-3-2-4-16(24(28)29)18(15)20(23)27/h2-8,22H,9-12H2,1H3,(H,21,25).
What are the key properties of N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 476.47 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108735916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).