2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide

C9H9FN2O3S — CID 64590994

IUPAC2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C9H9FN2O3S/c1-12(15-2)16(13,14)9-5-3-4-8(10)7(9)6-11/h3-5H,1-2H3
InChIKeyICXCEZDLWBNCRC-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.88
Rot. Bonds3

About 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide

2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 64590994) has the molecular formula C9H9FN2O3S and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide
PubChem CID64590994
Molecular FormulaC9H9FN2O3S
Molecular Weight244.25 g/mol
Exact Mass244.03
IUPAC Name2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C9H9FN2O3S/c1-12(15-2)16(13,14)9-5-3-4-8(10)7(9)6-11/h3-5H,1-2H3
InChIKeyICXCEZDLWBNCRC-UHFFFAOYSA-N
XLogP0.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide 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-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide (CID 64590994) is 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ICXCEZDLWBNCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3S/c1-12(15-2)16(13,14)9-5-3-4-8(10)7(9)6-11/h3-5H,1-2H3.
What are the key properties of 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide?
2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 244.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 64590994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).