2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone

C24H22N2O6S — CID 16504528

IUPAC2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6S/c27-23(20-10-8-19(9-11-20)18-6-2-1-3-7-18)17-32-24-13-12-21(16-22(24)26(28)29)33(30,31)25-14-4-5-15-25/h1-3,6-13,16H,4-5,14-15,17H2
InChIKeyFIPJNQILJOORFK-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.31
Rot. Bonds8

About 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone (PubChem CID 16504528) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
PubChem CID16504528
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22N2O6S/c27-23(20-10-8-19(9-11-20)18-6-2-1-3-7-18)17-32-24-13-12-21(16-22(24)26(28)29)33(30,31)25-14-4-5-15-25/h1-3,6-13,16H,4-5,14-15,17H2
InChIKeyFIPJNQILJOORFK-UHFFFAOYSA-N
XLogP4.31
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4811910
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
2-(2-chlorophenoxy)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2640425
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone (CID 16504528) is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone?
The InChIKey is FIPJNQILJOORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c27-23(20-10-8-19(9-11-20)18-6-2-1-3-7-18)17-32-24-13-12-21(16-22(24)26(28)29)33(30,31)25-14-4-5-15-25/h1-3,6-13,16H,4-5,14-15,17H2.
What are the key properties of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone?
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone has a molecular weight of 466.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 16504528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).