1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine

C13H19N3O4S — CID 770596

IUPAC1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-21(19,20)15-9-7-14(8-10-15)11-12-3-5-13(6-4-12)16(17)18/h3-6H,2,7-11H2,1H3
InChIKeyFRNZZEVAHUBHBU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.06
Rot. Bonds5

About 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine

1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 770596) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID770596
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-21(19,20)15-9-7-14(8-10-15)11-12-3-5-13(6-4-12)16(17)18/h3-6H,2,7-11H2,1H3
InChIKeyFRNZZEVAHUBHBU-UHFFFAOYSA-N
XLogP1.06
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.06
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-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine (CID 770596) is 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine is CCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is FRNZZEVAHUBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-21(19,20)15-9-7-14(8-10-15)11-12-3-5-13(6-4-12)16(17)18/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 313.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 770596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).