3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide

C13H16FN3O3S — CID 103824138

IUPAC3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)10-4-5-11(14)9(6-10)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyZSIBAOGAWJPKEF-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.75
Rot. Bonds5

About 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide

3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide (PubChem CID 103824138) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
PubChem CID103824138
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)10-4-5-11(14)9(6-10)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyZSIBAOGAWJPKEF-UHFFFAOYSA-N
XLogP0.75
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-[(3-amino-4-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275000
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-N-cyclopropylacetamide
CID 63239304
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide (CID 103824138) is 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide?
The InChIKey is ZSIBAOGAWJPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)10-4-5-11(14)9(6-10)7-15/h4-6,17H,8H2,1-3H3,(H,16,18).
What are the key properties of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide?
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide has a molecular weight of 313.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 103824138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).