2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C20H23N3O6S — CID 26868197

IUPAC2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-2-29-18-8-6-16(7-9-18)14-20(24)21-10-12-22(13-11-21)30(27,28)19-5-3-4-17(15-19)23(25)26/h3-9,15H,2,10-14H2,1H3
InChIKeySRCMHRCLPDOBDE-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.07
Rot. Bonds7

About 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26868197) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26868197
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-2-29-18-8-6-16(7-9-18)14-20(24)21-10-12-22(13-11-21)30(27,28)19-5-3-4-17(15-19)23(25)26/h3-9,15H,2,10-14H2,1H3
InChIKeySRCMHRCLPDOBDE-UHFFFAOYSA-N
XLogP2.07
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.07
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-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 42998367
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26868197) is 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SRCMHRCLPDOBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-2-29-18-8-6-16(7-9-18)14-20(24)21-10-12-22(13-11-21)30(27,28)19-5-3-4-17(15-19)23(25)26/h3-9,15H,2,10-14H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26868197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).