3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide

C12H15F2N3O2S — CID 107343312

IUPAC3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C12H15F2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)10-5-4-9(13)12(16)11(10)14/h4-5,8H,3,7,16H2,1-2H3
InChIKeyWATGMTSRCIDYCO-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.72
Rot. Bonds5

About 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide

3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide (PubChem CID 107343312) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
PubChem CID107343312
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC Name3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C12H15F2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)10-5-4-9(13)12(16)11(10)14/h4-5,8H,3,7,16H2,1-2H3
InChIKeyWATGMTSRCIDYCO-UHFFFAOYSA-N
XLogP1.72
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343328
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide (CID 107343312) is 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide?
The InChIKey is WATGMTSRCIDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)10-5-4-9(13)12(16)11(10)14/h4-5,8H,3,7,16H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide?
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide has a molecular weight of 303.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 107343312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).