1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile

C11H11FN4O4S — CID 79095219

IUPAC1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-14-7-8(15)6-13/h1-2,5,8,14H,3-4,7H2
InChIKeyAMWOIIWSKUPQLB-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.22
Rot. Bonds3

About 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile

1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79095219) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79095219
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-14-7-8(15)6-13/h1-2,5,8,14H,3-4,7H2
InChIKeyAMWOIIWSKUPQLB-UHFFFAOYSA-N
XLogP0.22
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
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-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091604
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 79095352
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091219
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
CID 79095226
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(5-cyanothiophen-2-yl)sulfonylpiperazine-2-carbonitrile
CID 106272927

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile (CID 79095219) is 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile is N#CC1CNCCN1S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is AMWOIIWSKUPQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-14-7-8(15)6-13/h1-2,5,8,14H,3-4,7H2.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile?
1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 314.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79095219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).