1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone

C19H22N4O5S — CID 9102565

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
SMILESCc1c(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O5S/c1-15-17(8-5-9-18(15)23(25)26)20-14-19(24)21-10-12-22(13-11-21)29(27,28)16-6-3-2-4-7-16/h2-9,20H,10-14H2,1H3
InChIKeyJQYAQHZTNLOKEX-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.85
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone (PubChem CID 9102565) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
PubChem CID9102565
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
SMILESCc1c(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O5S/c1-15-17(8-5-9-18(15)23(25)26)20-14-19(24)21-10-12-22(13-11-21)29(27,28)16-6-3-2-4-7-16/h2-9,20H,10-14H2,1H3
InChIKeyJQYAQHZTNLOKEX-UHFFFAOYSA-N
XLogP1.85
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.85
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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
CID 9082198
2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42069158
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
CID 46797699
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,5-difluoroanilino)ethanone
CID 51252716
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone (CID 9102565) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone is Cc1c(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone?
The InChIKey is JQYAQHZTNLOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-15-17(8-5-9-18(15)23(25)26)20-14-19(24)21-10-12-22(13-11-21)29(27,28)16-6-3-2-4-7-16/h2-9,20H,10-14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone has a molecular weight of 418.48 g/mol, XLogP of 1.85, 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-(2-methyl-3-nitroanilino)ethanone is sourced from PubChem (CID 9102565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).