2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H22FN3O6S — CID 24526048

IUPAC2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H22FN3O6S/c22-16-5-7-19(25(27)28)20(13-16)31-14-21(26)24-11-3-4-15-12-17(6-8-18(15)24)32(29,30)23-9-1-2-10-23/h5-8,12-13H,1-4,9-11,14H2
InChIKeyLGXLOJFEHHYHCJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.88
Rot. Bonds6

About 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 24526048) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID24526048
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H22FN3O6S/c22-16-5-7-19(25(27)28)20(13-16)31-14-21(26)24-11-3-4-15-12-17(6-8-18(15)24)32(29,30)23-9-1-2-10-23/h5-8,12-13H,1-4,9-11,14H2
InChIKeyLGXLOJFEHHYHCJ-UHFFFAOYSA-N
XLogP2.88
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.88
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

2-(5-methyl-2-nitrophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24527639
2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24527680
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4811910
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
2-(5-fluoro-2-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2565697
2-(3-fluorophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097851
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
2-(5-chloroquinolin-8-yl)oxy-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55448274
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
1-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110714230
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 27914613

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 24526048) is 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(COc1cc(F)ccc1[N+](=O)[O-])N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is LGXLOJFEHHYHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c22-16-5-7-19(25(27)28)20(13-16)31-14-21(26)24-11-3-4-15-12-17(6-8-18(15)24)32(29,30)23-9-1-2-10-23/h5-8,12-13H,1-4,9-11,14H2.
What are the key properties of 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 463.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 24526048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).