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

C18H20N4O5S — CID 9082198

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O5S/c23-18(14-19-15-6-8-16(9-7-15)22(24)25)20-10-12-21(13-11-20)28(26,27)17-4-2-1-3-5-17/h1-9,19H,10-14H2
InChIKeyLNQGCVZDVMCJON-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.54
Rot. Bonds6

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone (PubChem CID 9082198) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
PubChem CID9082198
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O5S/c23-18(14-19-15-6-8-16(9-7-15)22(24)25)20-10-12-21(13-11-20)28(26,27)17-4-2-1-3-5-17/h1-9,19H,10-14H2
InChIKeyLNQGCVZDVMCJON-UHFFFAOYSA-N
XLogP1.54
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone (CID 9082198) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone is O=C(CNc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone?
The InChIKey is LNQGCVZDVMCJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-18(14-19-15-6-8-16(9-7-15)22(24)25)20-10-12-21(13-11-20)28(26,27)17-4-2-1-3-5-17/h1-9,19H,10-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone has a molecular weight of 404.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone is sourced from PubChem (CID 9082198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).