3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide

C12H16FN3O2S — CID 43577476

IUPAC3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16FN3O2S/c1-9(2)16(7-3-6-14)19(17,18)10-4-5-11(13)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3
InChIKeyIFMWUPOLBGBZKI-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.72
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 43577476) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID43577476
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16FN3O2S/c1-9(2)16(7-3-6-14)19(17,18)10-4-5-11(13)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3
InChIKeyIFMWUPOLBGBZKI-UHFFFAOYSA-N
XLogP1.72
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.72
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

N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
2-[(3-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576035
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577704
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide (CID 43577476) is 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is IFMWUPOLBGBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-9(2)16(7-3-6-14)19(17,18)10-4-5-11(13)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 285.34 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-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).