1-[2-(Methanesulfonyl)ethyl]-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine

HCID 53487984

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1089281-65-1
Standard SMILES: COc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: PUPKYVMQSTYXFJ-UHFFFAOYSA-N
Molecular formula: C15H23N3O5S
Average molar mass: 357.4 g/mol
Monoisotopic mass: 357.13584184

Names & identifiers

Preferred name: 1-[2-(Methanesulfonyl)ethyl]-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine
IUPAC: 1-(5-methoxy-2-methyl-4-nitrophenyl)-4-(2-methylsulfonylethyl)piperazine

Names & synonyms

1089281-65-11-[2-methyl-5-(methyloxy)-4-nitrophenyl]-4-[2-(methylsulfonyl)ethyl)piperazine1-[2-methyl-5-(methyloxy)-4-nitrophenyl]-4-[2-(methylsulfonyl)ethyl]piperazineSCHEMBL311018DTXSID80705384PUPKYVMQSTYXFJ-UHFFFAOYSA-N1-[2-(Methanesulfonyl)ethyl]-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazineDS-020371

Database identifiers

CAS: 1089281-65-1
PubChem CID: 53487984
DTXSID: DTXSID80705384

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 104 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 522

Related reactions

8 records

New reaction record

HRID 96063As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 199906As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 209078As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 419502As productuspto-grants-2012_01

HRID 419503As reactantuspto-grants-2012_01

HRID 1014256As productuspto-grants-2011_07

HRID 1014257As reactantuspto-grants-2011_07

HRID 1551408As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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