1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine

C13H17F2N3O4S — CID 133393836

IUPAC1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(CC(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O4S/c1-23(21,22)11-4-2-3-10(13(11)18(19)20)17-7-5-16(6-8-17)9-12(14)15/h2-4,12H,5-9H2,1H3
InChIKeyQSNMPQHKJKWJRQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.39
Rot. Bonds5

About 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine

1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 133393836) has the molecular formula C13H17F2N3O4S and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID133393836
Molecular FormulaC13H17F2N3O4S
Molecular Weight349.36 g/mol
Exact Mass349.09
IUPAC Name1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(CC(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O4S/c1-23(21,22)11-4-2-3-10(13(11)18(19)20)17-7-5-16(6-8-17)9-12(14)15/h2-4,12H,5-9H2,1H3
InChIKeyQSNMPQHKJKWJRQ-UHFFFAOYSA-N
XLogP1.39
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.39
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'}

Analyze 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133413856
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 133393594
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine (CID 133393836) is 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine is CS(=O)(=O)c1cccc(N2CCN(CC(F)F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is QSNMPQHKJKWJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4S/c1-23(21,22)11-4-2-3-10(13(11)18(19)20)17-7-5-16(6-8-17)9-12(14)15/h2-4,12H,5-9H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 349.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 133393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).