1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

C12H14F3N3O4S — CID 3733755

IUPAC1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O4S/c1-23(21,22)17-6-4-16(5-7-17)11-3-2-9(18(19)20)8-10(11)12(13,14)15/h2-3,8H,4-7H2,1H3
InChIKeyZCONTSDWPUPKJQ-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.70
Rot. Bonds3

About 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (PubChem CID 3733755) has the molecular formula C12H14F3N3O4S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
PubChem CID3733755
Molecular FormulaC12H14F3N3O4S
Molecular Weight353.32 g/mol
Exact Mass353.07
IUPAC Name1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O4S/c1-23(21,22)17-6-4-16(5-7-17)11-3-2-9(18(19)20)8-10(11)12(13,14)15/h2-3,8H,4-7H2,1H3
InChIKeyZCONTSDWPUPKJQ-UHFFFAOYSA-N
XLogP1.70
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Nitro-2-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 50925412
N-(2-(Ethyl(3-methyl-4-nitrosophenyl)amino)ethyl)-methanesulfonamide
CID 41694
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
2-Methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 550703
1-(2-Fluoro-4-nitrophenyl)-4-(methylsulfonyl)piperazine
CID 3830279
N-(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)benzenesulfonamide
CID 2906195
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
1-(2-Fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine
CID 2877341
N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
CID 521528
1-(Methylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 808004
1-[4-Nitro-2-(trifluoromethyl)phenyl]piperazine hydrochloride
CID 2771412

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (CID 3733755) is 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ZCONTSDWPUPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4S/c1-23(21,22)17-6-4-16(5-7-17)11-3-2-9(18(19)20)8-10(11)12(13,14)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine has a molecular weight of 353.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3733755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).