1-methylsulfonyl-4-(2-nitrophenyl)piperazine

C11H15N3O4S — CID 2906399

IUPAC1-methylsulfonyl-4-(2-nitrophenyl)piperazine
SMILESCS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15N3O4S/c1-19(17,18)13-8-6-12(7-9-13)10-4-2-3-5-11(10)14(15)16/h2-5H,6-9H2,1H3
InChIKeyIAMKUCQRBIIMCL-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.68
Rot. Bonds3

About 1-methylsulfonyl-4-(2-nitrophenyl)piperazine

1-methylsulfonyl-4-(2-nitrophenyl)piperazine (PubChem CID 2906399) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-nitrophenyl)piperazine
PubChem CID2906399
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-methylsulfonyl-4-(2-nitrophenyl)piperazine
SMILESCS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15N3O4S/c1-19(17,18)13-8-6-12(7-9-13)10-4-2-3-5-11(10)14(15)16/h2-5H,6-9H2,1H3
InChIKeyIAMKUCQRBIIMCL-UHFFFAOYSA-N
XLogP0.68
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2-nitrophenyl)piperazine?
The IUPAC name of 1-methylsulfonyl-4-(2-nitrophenyl)piperazine (CID 2906399) is 1-methylsulfonyl-4-(2-nitrophenyl)piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-(2-nitrophenyl)piperazine?
The canonical SMILES for 1-methylsulfonyl-4-(2-nitrophenyl)piperazine is CS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methylsulfonyl-4-(2-nitrophenyl)piperazine?
The InChIKey is IAMKUCQRBIIMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-19(17,18)13-8-6-12(7-9-13)10-4-2-3-5-11(10)14(15)16/h2-5H,6-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2-nitrophenyl)piperazine?
1-methylsulfonyl-4-(2-nitrophenyl)piperazine has a molecular weight of 285.32 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-nitrophenyl)piperazine is sourced from PubChem (CID 2906399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).