1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C17H14F5N3O4S — CID 27817251

IUPAC1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H14F5N3O4S/c18-12-2-3-13(19)16(10-12)30(28,29)24-7-5-23(6-8-24)14-4-1-11(17(20,21)22)9-15(14)25(26)27/h1-4,9-10H,5-8H2
InChIKeyAEPQKVRQTSASLB-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.40
Rot. Bonds4

About 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 27817251) has the molecular formula C17H14F5N3O4S and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID27817251
Molecular FormulaC17H14F5N3O4S
Molecular Weight451.37 g/mol
Exact Mass451.06
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H14F5N3O4S/c18-12-2-3-13(19)16(10-12)30(28,29)24-7-5-23(6-8-24)14-4-1-11(17(20,21)22)9-15(14)25(26)27/h1-4,9-10H,5-8H2
InChIKeyAEPQKVRQTSASLB-UHFFFAOYSA-N
XLogP3.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.40
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'}

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
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-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 27817251) is 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is AEPQKVRQTSASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O4S/c18-12-2-3-13(19)16(10-12)30(28,29)24-7-5-23(6-8-24)14-4-1-11(17(20,21)22)9-15(14)25(26)27/h1-4,9-10H,5-8H2.
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 451.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 27817251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).