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

C17H16F3N3O4S — CID 2890367

IUPAC1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)13-6-7-15(16(12-13)23(24)25)21-8-10-22(11-9-21)28(26,27)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyOLTHNIUMSNIDPF-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.12
Rot. Bonds4

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

1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 2890367) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID2890367
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)13-6-7-15(16(12-13)23(24)25)21-8-10-22(11-9-21)28(26,27)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyOLTHNIUMSNIDPF-UHFFFAOYSA-N
XLogP3.12
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.12
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'}

Analyze 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
CID 36730267
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 55907476
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 2890367) is 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is OLTHNIUMSNIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-17(19,20)13-6-7-15(16(12-13)23(24)25)21-8-10-22(11-9-21)28(26,27)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 415.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2890367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).