1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine

C18H21N3O6S2 — CID 17301230

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H21N3O6S2/c1-14-3-4-15(2)18(13-14)29(26,27)20-11-9-19(10-12-20)28(24,25)17-7-5-16(6-8-17)21(22)23/h3-8,13H,9-12H2,1-2H3
InChIKeyQTYVOGNZKNAURL-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.91
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine

1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 17301230) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID17301230
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H21N3O6S2/c1-14-3-4-15(2)18(13-14)29(26,27)20-11-9-19(10-12-20)28(24,25)17-7-5-16(6-8-17)21(22)23/h3-8,13H,9-12H2,1-2H3
InChIKeyQTYVOGNZKNAURL-UHFFFAOYSA-N
XLogP1.91
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.91
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-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 19684732
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine (CID 17301230) is 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine is Cc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is QTYVOGNZKNAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-14-3-4-15(2)18(13-14)29(26,27)20-11-9-19(10-12-20)28(24,25)17-7-5-16(6-8-17)21(22)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine?
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 439.52 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 17301230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).