1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C11H15N3O4S — CID 3382947

IUPAC1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H15N3O4S/c1-9-2-3-10(14(15)16)8-11(9)19(17,18)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKeyZUSNOKZPJHEYAS-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.50
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine

1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 3382947) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID3382947
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H15N3O4S/c1-9-2-3-10(14(15)16)8-11(9)19(17,18)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKeyZUSNOKZPJHEYAS-UHFFFAOYSA-N
XLogP0.50
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 3382947) is 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is ZUSNOKZPJHEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-9-2-3-10(14(15)16)8-11(9)19(17,18)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
1-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 285.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 3382947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).