1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

C17H15F3N4O6S — CID 5240172

IUPAC1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)12-10-14(23(25)26)16(15(11-12)24(27)28)21-6-8-22(9-7-21)31(29,30)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2
InChIKeyDLSMZINFOOZQFN-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.03
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 5240172) has the molecular formula C17H15F3N4O6S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID5240172
Molecular FormulaC17H15F3N4O6S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Name1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)12-10-14(23(25)26)16(15(11-12)24(27)28)21-6-8-22(9-7-21)31(29,30)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2
InChIKeyDLSMZINFOOZQFN-UHFFFAOYSA-N
XLogP3.03
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (CID 5240172) is 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is DLSMZINFOOZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S/c18-17(19,20)12-10-14(23(25)26)16(15(11-12)24(27)28)21-6-8-22(9-7-21)31(29,30)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2.
What are the key properties of 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 460.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 5240172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).