1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

C17H13F6N3O4S — CID 26452971

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H13F6N3O4S/c18-11-2-4-14(16(20)15(11)19)31(29,30)25-7-5-24(6-8-25)12-3-1-10(17(21,22)23)9-13(12)26(27)28/h1-4,9H,5-8H2
InChIKeyUYJDNOGIHNCZEV-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.54
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (PubChem CID 26452971) has the molecular formula C17H13F6N3O4S and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
PubChem CID26452971
Molecular FormulaC17H13F6N3O4S
Molecular Weight469.36 g/mol
Exact Mass469.05
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H13F6N3O4S/c18-11-2-4-14(16(20)15(11)19)31(29,30)25-7-5-24(6-8-25)12-3-1-10(17(21,22)23)9-13(12)26(27)28/h1-4,9H,5-8H2
InChIKeyUYJDNOGIHNCZEV-UHFFFAOYSA-N
XLogP3.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 27817251
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
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
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (CID 26452971) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The InChIKey is UYJDNOGIHNCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O4S/c18-11-2-4-14(16(20)15(11)19)31(29,30)25-7-5-24(6-8-25)12-3-1-10(17(21,22)23)9-13(12)26(27)28/h1-4,9H,5-8H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine has a molecular weight of 469.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 26452971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).