3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide

C13H18FN3O2S — CID 63322527

IUPAC3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-10(2)9-17(5-3-4-15)20(18,19)13-7-11(14)6-12(16)8-13/h6-8,10H,3,5,9,16H2,1-2H3
InChIKeyAXXGBEQCYLVOFM-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.97
Rot. Bonds6

About 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 63322527) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID63322527
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-10(2)9-17(5-3-4-15)20(18,19)13-7-11(14)6-12(16)8-13/h6-8,10H,3,5,9,16H2,1-2H3
InChIKeyAXXGBEQCYLVOFM-UHFFFAOYSA-N
XLogP1.97
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322704
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
3-amino-5-fluoro-N,N-dipropylbenzenesulfonamide
CID 63322122
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
3-amino-N-ethyl-5-fluoro-N-propylbenzenesulfonamide
CID 63322173
3-amino-N-ethyl-5-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 113468559

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 63322527) is 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is AXXGBEQCYLVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-10(2)9-17(5-3-4-15)20(18,19)13-7-11(14)6-12(16)8-13/h6-8,10H,3,5,9,16H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 299.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 63322527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).