1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine

C18H21N3O5S — CID 59260765

IUPAC1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H21N3O5S/c1-13-9-14(2)11-16(10-13)26-17-4-3-15(21(22)23)12-18(17)27(24,25)20-7-5-19-6-8-20/h3-4,9-12,19H,5-8H2,1-2H3
InChIKeyZWAXHPFRFWAHJH-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine

1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine (PubChem CID 59260765) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
PubChem CID59260765
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H21N3O5S/c1-13-9-14(2)11-16(10-13)26-17-4-3-15(21(22)23)12-18(17)27(24,25)20-7-5-19-6-8-20/h3-4,9-12,19H,5-8H2,1-2H3
InChIKeyZWAXHPFRFWAHJH-UHFFFAOYSA-N
XLogP2.60
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.60
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

3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
CID 139946557
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine (CID 59260765) is 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine is Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
The InChIKey is ZWAXHPFRFWAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-9-14(2)11-16(10-13)26-17-4-3-15(21(22)23)12-18(17)27(24,25)20-7-5-19-6-8-20/h3-4,9-12,19H,5-8H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine?
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine has a molecular weight of 391.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine is sourced from PubChem (CID 59260765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).