1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine

C16H15F3N4O4S — CID 46405174

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C16H15F3N4O4S/c17-16(18,19)12-3-4-14(15(10-12)23(24)25)21-6-8-22(9-7-21)28(26,27)13-2-1-5-20-11-13/h1-5,10-11H,6-9H2
InChIKeyUAQWEVQWZOMAKF-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine (PubChem CID 46405174) has the molecular formula C16H15F3N4O4S and a molecular weight of 416.38 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine
PubChem CID46405174
Molecular FormulaC16H15F3N4O4S
Molecular Weight416.38 g/mol
Exact Mass416.08
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C16H15F3N4O4S/c17-16(18,19)12-3-4-14(15(10-12)23(24)25)21-6-8-22(9-7-21)28(26,27)13-2-1-5-20-11-13/h1-5,10-11H,6-9H2
InChIKeyUAQWEVQWZOMAKF-UHFFFAOYSA-N
XLogP2.52
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)cyclohexyl)pyridine-3-sulfonamide
CID 44435100
1-({2-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877635
1-({4-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877639
N-methyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-pyridinesulfonamide
CID 1214443
N-Benzyl-5-nitropyridine-3-sulfonamide
CID 12684270
N-(2-nitro-4-trifluoromethylphenyl)-pyridinium chloride
CID 11231991
3-nitro-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 167440169
3-nitro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 167440186
4-(4-benzylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 167440194
2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
CID 169225212
2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
CID 169225221
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 2942757

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine (CID 46405174) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine?
The InChIKey is UAQWEVQWZOMAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S/c17-16(18,19)12-3-4-14(15(10-12)23(24)25)21-6-8-22(9-7-21)28(26,27)13-2-1-5-20-11-13/h1-5,10-11H,6-9H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine has a molecular weight of 416.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-3-ylsulfonylpiperazine is sourced from PubChem (CID 46405174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).