4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide

C12H14FN3O2S — CID 82843646

IUPAC4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c13-11-8-10(4-5-12(11)15)19(17,18)16(7-1-6-14)9-2-3-9/h4-5,8-9H,1-3,7,15H2
InChIKeyCHYNZPYYSAKRPK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds5

About 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide

4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide (PubChem CID 82843646) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
PubChem CID82843646
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c13-11-8-10(4-5-12(11)15)19(17,18)16(7-1-6-14)9-2-3-9/h4-5,8-9H,1-3,7,15H2
InChIKeyCHYNZPYYSAKRPK-UHFFFAOYSA-N
XLogP1.47
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
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-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82844706
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
N-(2-aminoethyl)-N-cyclopropyl-3,4-difluorobenzenesulfonamide
CID 61350715
N-(2-cyanoethyl)-N-cyclopropyl-2-(methylamino)pyridine-4-sulfonamide
CID 62158783
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N-butyl-3-cyano-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63239480
3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507
N-(3-aminopropyl)-N-cyclobutyl-3,4-difluorobenzenesulfonamide
CID 102874362
3-amino-N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140188

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide (CID 82843646) is 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide is N#CCCN(C1CC1)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide?
The InChIKey is CHYNZPYYSAKRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-11-8-10(4-5-12(11)15)19(17,18)16(7-1-6-14)9-2-3-9/h4-5,8-9H,1-3,7,15H2.
What are the key properties of 4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide?
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide has a molecular weight of 283.33 g/mol, XLogP of 1.47, 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)-N-cyclopropyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82843646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).