2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H20N4O8S — CID 46608443

IUPAC2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H20N4O8S/c1-14-5-6-17(23(27)28)18(11-14)31-13-19(24)20-7-9-21(10-8-20)32(29,30)16-4-2-3-15(12-16)22(25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXXSVVPZVNQIGRA-UHFFFAOYSA-N
MW464.46 g/mol
LogP1.72
Rot. Bonds7

About 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 46608443) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID46608443
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H20N4O8S/c1-14-5-6-17(23(27)28)18(11-14)31-13-19(24)20-7-9-21(10-8-20)32(29,30)16-4-2-3-15(12-16)22(25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXXSVVPZVNQIGRA-UHFFFAOYSA-N
XLogP1.72
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
2-(5-methyl-2-nitrophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24527639
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 27914613

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 46608443) is 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XXSVVPZVNQIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O8S/c1-14-5-6-17(23(27)28)18(11-14)31-13-19(24)20-7-9-21(10-8-20)32(29,30)16-4-2-3-15(12-16)22(25)26/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 464.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 46608443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).