2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C18H19N3O5S — CID 4039259

IUPAC2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-27(25,26)17-4-2-1-3-5-17)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(23)24/h1-9H,10-14H2
InChIKeyPTOSNQYKCVRNNP-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.72
Rot. Bonds5

About 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 4039259) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID4039259
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-27(25,26)17-4-2-1-3-5-17)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(23)24/h1-9H,10-14H2
InChIKeyPTOSNQYKCVRNNP-UHFFFAOYSA-N
XLogP1.72
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
1-(4-Phenylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 817623
1-(4-Phenylpiperazin-1-yl)-3-phenylsulfanylpropan-1-one
CID 977226
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
N-(2-methylsulfanylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3912824
3-(Benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 6460643
3-(Benzenesulfonyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 6461689
1-(4-Phenylpiperazin-1-yl)-2-(phenylsulfonyl)ethanone
CID 7177745
2-(4-Fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 7177747
1-{[(2-Nitrothien-3-yl)thio]acetyl}-4-phenylpiperazine
CID 15944775
4-[3-[4-(4-Nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 26285581

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 4039259) is 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is PTOSNQYKCVRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(14-27(25,26)17-4-2-1-3-5-17)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(23)24/h1-9H,10-14H2.
What are the key properties of 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 389.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4039259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).