1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

C16H16F3N3O5S — CID 127041155

IUPAC1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)o1
InChIInChI=1S/C16H16F3N3O5S/c17-16(18,19)12-1-4-14(5-2-12)28(25,26)21-9-7-20(8-10-21)11-13-3-6-15(27-13)22(23)24/h1-6H,7-11H2
InChIKeyMEKSKVQMRVFZPU-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.71
Rot. Bonds5

About 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 127041155) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID127041155
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)o1
InChIInChI=1S/C16H16F3N3O5S/c17-16(18,19)12-1-4-14(5-2-12)28(25,26)21-9-7-20(8-10-21)11-13-3-6-15(27-13)22(23)24/h1-6H,7-11H2
InChIKeyMEKSKVQMRVFZPU-UHFFFAOYSA-N
XLogP2.71
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.71
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

1-[(5-nitrofuran-2-yl)methyl]piperazine
CID 43143138
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31841346
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 18231474
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 127041155) is 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is O=[N+]([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)o1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is MEKSKVQMRVFZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c17-16(18,19)12-1-4-14(5-2-12)28(25,26)21-9-7-20(8-10-21)11-13-3-6-15(27-13)22(23)24/h1-6H,7-11H2.
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 419.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 127041155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).