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

C15H20F3N3O4S — CID 165404239

IUPAC1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)CCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-26(24,25)9-8-19-4-6-20(7-5-19)11-12-2-3-13(21(22)23)10-14(12)15(16,17)18/h2-3,10H,4-9,11H2,1H3
InChIKeySMXHNIORWUSHTC-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.78
Rot. Bonds6

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

1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 165404239) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID165404239
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)CCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-26(24,25)9-8-19-4-6-20(7-5-19)11-12-2-3-13(21(22)23)10-14(12)15(16,17)18/h2-3,10H,4-9,11H2,1H3
InChIKeySMXHNIORWUSHTC-UHFFFAOYSA-N
XLogP1.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 71865369
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 165404239) is 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine is CS(=O)(=O)CCN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is SMXHNIORWUSHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-26(24,25)9-8-19-4-6-20(7-5-19)11-12-2-3-13(21(22)23)10-14(12)15(16,17)18/h2-3,10H,4-9,11H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 395.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 165404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).