5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide

C13H16FN3O2S — CID 80646344

IUPAC5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCC#N)C2CC2)c1F
InChIInChI=1S/C13H16FN3O2S/c1-9-7-10(16)8-12(13(9)14)20(18,19)17(6-2-5-15)11-3-4-11/h7-8,11H,2-4,6,16H2,1H3
InChIKeyWKOCDAXSTLBUTF-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.78
Rot. Bonds5

About 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide

5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide (PubChem CID 80646344) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide
PubChem CID80646344
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(CCC#N)C2CC2)c1F
InChIInChI=1S/C13H16FN3O2S/c1-9-7-10(16)8-12(13(9)14)20(18,19)17(6-2-5-15)11-3-4-11/h7-8,11H,2-4,6,16H2,1H3
InChIKeyWKOCDAXSTLBUTF-UHFFFAOYSA-N
XLogP1.78
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide (CID 80646344) is 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(CCC#N)C2CC2)c1F.
What is the InChIKey of 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide?
The InChIKey is WKOCDAXSTLBUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-9-7-10(16)8-12(13(9)14)20(18,19)17(6-2-5-15)11-3-4-11/h7-8,11H,2-4,6,16H2,1H3.
What are the key properties of 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide?
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-cyanoethyl)-N-cyclopropyl-2-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 80646344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).