1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

C17H19N5O6S — CID 55821870

IUPAC1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1
InChIInChI=1S/C17H19N5O6S/c1-13(23)14-3-2-4-15(11-14)29(27,28)21-9-7-19(8-10-21)17(24)12-20-6-5-16(18-20)22(25)26/h2-6,11H,7-10,12H2,1H3
InChIKeyREJJHMPPSMFXQH-UHFFFAOYSA-N
MW421.44 g/mol
LogP0.53
Rot. Bonds6

About 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 55821870) has the molecular formula C17H19N5O6S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID55821870
Molecular FormulaC17H19N5O6S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1
InChIInChI=1S/C17H19N5O6S/c1-13(23)14-3-2-4-15(11-14)29(27,28)21-9-7-19(8-10-21)17(24)12-20-6-5-16(18-20)22(25)26/h2-6,11H,7-10,12H2,1H3
InChIKeyREJJHMPPSMFXQH-UHFFFAOYSA-N
XLogP0.53
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 50.53
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

1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55595827
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 97001603
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 56550483
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 19333479
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
CID 19560144
1-[3-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55966550
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
CID 30839893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 55821870) is 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1.
What is the InChIKey of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is REJJHMPPSMFXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6S/c1-13(23)14-3-2-4-15(11-14)29(27,28)21-9-7-19(8-10-21)17(24)12-20-6-5-16(18-20)22(25)26/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 421.44 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 55821870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).