N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide

C22H30N4O6S — CID 3953984

IUPACN-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H30N4O6S/c1-5-24(6-2)18-11-9-17(10-12-18)23-22(27)16-32-21-14-13-19(15-20(21)26(28)29)33(30,31)25(7-3)8-4/h9-15H,5-8,16H2,1-4H3,(H,23,27)
InChIKeyBSHSMOPGGWYLTG-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.49
Rot. Bonds12

About N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide

N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide (PubChem CID 3953984) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
PubChem CID3953984
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC NameN-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H30N4O6S/c1-5-24(6-2)18-11-9-17(10-12-18)23-22(27)16-32-21-14-13-19(15-20(21)26(28)29)33(30,31)25(7-3)8-4/h9-15H,5-8,16H2,1-4H3,(H,23,27)
InChIKeyBSHSMOPGGWYLTG-UHFFFAOYSA-N
XLogP3.49
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3283411
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,4-difluorophenyl)acetamide
CID 5134545
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
2-(4-chloro-2-nitrophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 7979740
N-[4-(diethylsulfamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1013330
N-(butylcarbamoyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 27323109
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide (CID 3953984) is N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide is CCN(CC)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The InChIKey is BSHSMOPGGWYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-5-24(6-2)18-11-9-17(10-12-18)23-22(27)16-32-21-14-13-19(15-20(21)26(28)29)33(30,31)25(7-3)8-4/h9-15H,5-8,16H2,1-4H3,(H,23,27).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide has a molecular weight of 478.57 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide is sourced from PubChem (CID 3953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).