1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone

C20H23N3O7S — CID 71904302

IUPAC1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-2-29-16-7-9-17(10-8-16)31(27,28)22-13-11-21(12-14-22)20(24)15-30-19-6-4-3-5-18(19)23(25)26/h3-10H,2,11-15H2,1H3
InChIKeyUUUZTXHPMSSNAX-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.91
Rot. Bonds8

About 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 71904302) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID71904302
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-2-29-16-7-9-17(10-8-16)31(27,28)22-13-11-21(12-14-22)20(24)15-30-19-6-4-3-5-18(19)23(25)26/h3-10H,2,11-15H2,1H3
InChIKeyUUUZTXHPMSSNAX-UHFFFAOYSA-N
XLogP1.91
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55770760
2-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009658
(2,6-dimethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567799
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 71904302) is 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is UUUZTXHPMSSNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-2-29-16-7-9-17(10-8-16)31(27,28)22-13-11-21(12-14-22)20(24)15-30-19-6-4-3-5-18(19)23(25)26/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 449.49 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 71904302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).