N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C20H21N3O8S — CID 4313786

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O8S/c24-20(21-14-3-5-18-19(11-14)30-10-9-29-18)13-31-17-6-4-15(12-16(17)23(25)26)32(27,28)22-7-1-2-8-22/h3-6,11-12H,1-2,7-10,13H2,(H,21,24)
InChIKeyJGUHIHNONLOYGO-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.17
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 4313786) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID4313786
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O8S/c24-20(21-14-3-5-18-19(11-14)30-10-9-29-18)13-31-17-6-4-15(12-16(17)23(25)26)32(27,28)22-7-1-2-8-22/h3-6,11-12H,1-2,7-10,13H2,(H,21,24)
InChIKeyJGUHIHNONLOYGO-UHFFFAOYSA-N
XLogP2.17
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.17
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'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006
N-(1,3-benzodioxol-5-yl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3283411
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357
2-(5-fluoro-2-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2565697
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 4313786) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is JGUHIHNONLOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c24-20(21-14-3-5-18-19(11-14)30-10-9-29-18)13-31-17-6-4-15(12-16(17)23(25)26)32(27,28)22-7-1-2-8-22/h3-6,11-12H,1-2,7-10,13H2,(H,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 463.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 4313786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).