2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde

C19H19N3O7S — CID 34124023

IUPAC2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H19N3O7S/c23-13-15-4-1-2-7-18(15)29-14-19(24)20-8-10-21(11-9-20)30(27,28)17-6-3-5-16(12-17)22(25)26/h1-7,12-13H,8-11,14H2
InChIKeyFPEMPRCPIUJAFX-UHFFFAOYSA-N
MW433.44 g/mol
LogP1.32
Rot. Bonds7

About 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde

2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 34124023) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID34124023
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H19N3O7S/c23-13-15-4-1-2-7-18(15)29-14-19(24)20-8-10-21(11-9-20)30(27,28)17-6-3-5-16(12-17)22(25)26/h1-7,12-13H,8-11,14H2
InChIKeyFPEMPRCPIUJAFX-UHFFFAOYSA-N
XLogP1.32
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352
2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009658
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 34124023) is 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde is O=Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is FPEMPRCPIUJAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c23-13-15-4-1-2-7-18(15)29-14-19(24)20-8-10-21(11-9-20)30(27,28)17-6-3-5-16(12-17)22(25)26/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde?
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 433.44 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 34124023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).