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

C13H16F3N3O4S — CID 165404148

IUPAC1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O4S/c1-24(22,23)18-6-4-17(5-7-18)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
InChIKeyUQOPKWXHQYESGM-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.69
Rot. Bonds4

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

1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 165404148) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID165404148
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Name1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O4S/c1-24(22,23)18-6-4-17(5-7-18)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
InChIKeyUQOPKWXHQYESGM-UHFFFAOYSA-N
XLogP1.69
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.69
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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Related Compounds

1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404239
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
CID 166090592
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 165404148) is 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine is CS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is UQOPKWXHQYESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c1-24(22,23)18-6-4-17(5-7-18)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 367.35 g/mol, XLogP of 1.69, 4 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]methyl]piperazine is sourced from PubChem (CID 165404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).