N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide

C19H21N3O8S — CID 3283411

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O8S/c1-3-21(4-2)31(26,27)14-6-8-16(15(10-14)22(24)25)28-11-19(23)20-13-5-7-17-18(9-13)30-12-29-17/h5-10H,3-4,11-12H2,1-2H3,(H,20,23)
InChIKeyGQVGMQGVEYBZTF-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.37
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide (PubChem CID 3283411) has the molecular formula C19H21N3O8S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
PubChem CID3283411
Molecular FormulaC19H21N3O8S
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O8S/c1-3-21(4-2)31(26,27)14-6-8-16(15(10-14)22(24)25)28-11-19(23)20-13-5-7-17-18(9-13)30-12-29-17/h5-10H,3-4,11-12H2,1-2H3,(H,20,23)
InChIKeyGQVGMQGVEYBZTF-UHFFFAOYSA-N
XLogP2.37
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3953984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
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
N-(1,3-benzodioxol-5-yl)-2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 92645488
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide (CID 3283411) is N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
The InChIKey is GQVGMQGVEYBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8S/c1-3-21(4-2)31(26,27)14-6-8-16(15(10-14)22(24)25)28-11-19(23)20-13-5-7-17-18(9-13)30-12-29-17/h5-10H,3-4,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide has a molecular weight of 451.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide is sourced from PubChem (CID 3283411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).