1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine

C11H14FN3O4S — CID 65449190

IUPAC1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1
InChIInChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyUWZFKJRXTRVUAV-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine

1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 65449190) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID65449190
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1
InChIInChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyUWZFKJRXTRVUAV-UHFFFAOYSA-N
XLogP0.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
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

(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 62916775
(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
CID 97163318
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine (CID 65449190) is 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is UWZFKJRXTRVUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine?
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 303.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 65449190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).