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

C12H14F3N3O4S — CID 119969918

IUPAC2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4S/c1-8-7-16-4-5-17(8)23(21,22)11-3-2-9(18(19)20)6-10(11)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeySKHWMWRPSFGWLD-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.60
Rot. Bonds3

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

2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 119969918) has the molecular formula C12H14F3N3O4S and a molecular weight of 353.32 g/mol. Its IUPAC name is 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID119969918
Molecular FormulaC12H14F3N3O4S
Molecular Weight353.32 g/mol
Exact Mass353.07
IUPAC Name2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4S/c1-8-7-16-4-5-17(8)23(21,22)11-3-2-9(18(19)20)6-10(11)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeySKHWMWRPSFGWLD-UHFFFAOYSA-N
XLogP1.60
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 119969918) is 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine is CC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is SKHWMWRPSFGWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4S/c1-8-7-16-4-5-17(8)23(21,22)11-3-2-9(18(19)20)6-10(11)12(13,14)15/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine?
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 353.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 119969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).