3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide

C12H17FN2O3S — CID 106392666

IUPAC3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3S/c1-2-3-7-18-8-6-15-19(16,17)10-4-5-11(13)12(14)9-10/h2,4-5,9,15H,1,3,6-8,14H2
InChIKeyYINJPKYKXWMITL-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.28
Rot. Bonds8

About 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide

3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide (PubChem CID 106392666) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
PubChem CID106392666
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3S/c1-2-3-7-18-8-6-15-19(16,17)10-4-5-11(13)12(14)9-10/h2,4-5,9,15H,1,3,6-8,14H2
InChIKeyYINJPKYKXWMITL-UHFFFAOYSA-N
XLogP1.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
CID 106392799
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
CID 106392768
N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 106402552
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61126580
2-amino-N-(2-but-3-enoxyethyl)-6-chlorobenzenesulfonamide
CID 106392649
N-(2-but-3-enoxyethyl)-5,6-dichloropyridine-3-sulfonamide
CID 113339035
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106164553
N-[2-(2-aminoethoxy)ethyl]-3-fluorobenzenesulfonamide
CID 55243530

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide (CID 106392666) is 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide is C=CCCOCCNS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide?
The InChIKey is YINJPKYKXWMITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-2-3-7-18-8-6-15-19(16,17)10-4-5-11(13)12(14)9-10/h2,4-5,9,15H,1,3,6-8,14H2.
What are the key properties of 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide?
3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106392666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).