3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide

C14H19N3O3S — CID 106275947

IUPAC3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C14H19N3O3S/c1-14(2,13(16)18)10-17-7-8-21(19,20)12-5-3-11(9-15)4-6-12/h3-6,17H,7-8,10H2,1-2H3,(H2,16,18)
InChIKeyIZMMLXVGYZADQL-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.43
Rot. Bonds7

About 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide

3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide (PubChem CID 106275947) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
PubChem CID106275947
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C14H19N3O3S/c1-14(2,13(16)18)10-17-7-8-21(19,20)12-5-3-11(9-15)4-6-12/h3-6,17H,7-8,10H2,1-2H3,(H2,16,18)
InChIKeyIZMMLXVGYZADQL-UHFFFAOYSA-N
XLogP0.43
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-cyanophenyl)sulfonylethylamino]ethyl carbamate
CID 83210172
4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
CID 83142179
4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile
CID 106895920
4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
CID 79497590
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
CID 82938564
methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
CID 79612805
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
CID 102805471
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide (CID 106275947) is 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide is CC(C)(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(N)=O.
What is the InChIKey of 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide?
The InChIKey is IZMMLXVGYZADQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(2,13(16)18)10-17-7-8-21(19,20)12-5-3-11(9-15)4-6-12/h3-6,17H,7-8,10H2,1-2H3,(H2,16,18).
What are the key properties of 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide?
3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide has a molecular weight of 309.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106275947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).