[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate

C12H12F3N3O6S — CID 139973585

IUPAC[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O6S/c13-12(14,15)11(19)24-10-7-16-4-5-17(10)25(22,23)9-3-1-2-8(6-9)18(20)21/h1-3,6,10,16H,4-5,7H2
InChIKeyLSMXJEFEPWJXKB-UHFFFAOYSA-N
MW383.30 g/mol
LogP0.62
Rot. Bonds4

About [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate

[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 139973585) has the molecular formula C12H12F3N3O6S and a molecular weight of 383.30 g/mol. Its IUPAC name is [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID139973585
Molecular FormulaC12H12F3N3O6S
Molecular Weight383.30 g/mol
Exact Mass383.04
IUPAC Name[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O6S/c13-12(14,15)11(19)24-10-7-16-4-5-17(10)25(22,23)9-3-1-2-8(6-9)18(20)21/h1-3,6,10,16H,4-5,7H2
InChIKeyLSMXJEFEPWJXKB-UHFFFAOYSA-N
XLogP0.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
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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Related Compounds

2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
3-nitrobenzenesulfonic acid
CID 7387
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
azane;3-nitrobenzenesulfonic acid
CID 158094440
3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
CID 110423895
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate (CID 139973585) is [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LSMXJEFEPWJXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O6S/c13-12(14,15)11(19)24-10-7-16-4-5-17(10)25(22,23)9-3-1-2-8(6-9)18(20)21/h1-3,6,10,16H,4-5,7H2.
What are the key properties of [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate?
[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 383.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139973585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).