N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C18H18FN3O6S — CID 5172072

IUPACN-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(F)c1
InChIInChI=1S/C18H18FN3O6S/c19-13-4-3-5-14(10-13)20-18(23)12-28-17-7-6-15(11-16(17)22(24)25)29(26,27)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2,(H,20,23)
InChIKeyJOUHHGKHBKELJH-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.54
Rot. Bonds7

About N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 5172072) has the molecular formula C18H18FN3O6S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID5172072
Molecular FormulaC18H18FN3O6S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC NameN-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(F)c1
InChIInChI=1S/C18H18FN3O6S/c19-13-4-3-5-14(10-13)20-18(23)12-28-17-7-6-15(11-16(17)22(24)25)29(26,27)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2,(H,20,23)
InChIKeyJOUHHGKHBKELJH-UHFFFAOYSA-N
XLogP2.54
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
2-(5-fluoro-2-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2565697
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
2-(2,4-dichlorophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4798258

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 5172072) is N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is JOUHHGKHBKELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6S/c19-13-4-3-5-14(10-13)20-18(23)12-28-17-7-6-15(11-16(17)22(24)25)29(26,27)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2,(H,20,23).
What are the key properties of N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 423.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 5172072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).