2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile

C14H11FN2O2S — CID 81191177

IUPAC2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H11FN2O2S/c15-13-7-12(5-6-14(13)17)20(18,19)9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyGUBWSVPHVCAOTP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds3

About 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile

2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile (PubChem CID 81191177) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
PubChem CID81191177
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H11FN2O2S/c15-13-7-12(5-6-14(13)17)20(18,19)9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyGUBWSVPHVCAOTP-UHFFFAOYSA-N
XLogP2.25
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile (CID 81191177) is 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is GUBWSVPHVCAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-13-7-12(5-6-14(13)17)20(18,19)9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2.
What are the key properties of 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile?
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81191177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).