4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide

C12H15F2N3O2S — CID 60985893

IUPAC4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyFCLJOTXXJBFZMO-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.86
Rot. Bonds5

About 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide

4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 60985893) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID60985893
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC Name4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyFCLJOTXXJBFZMO-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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

4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577704
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
2,6-difluoro-N-propan-2-yl-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 166329949
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide (CID 60985893) is 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is FCLJOTXXJBFZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide?
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 303.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60985893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).