3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride

C12H12FNO3S — CID 176540176

IUPAC3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride
SMILESC=C=CC(=O)NCCc1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H12FNO3S/c1-2-4-12(15)14-8-7-10-5-3-6-11(9-10)18(13,16)17/h3-6,9H,1,7-8H2,(H,14,15)
InChIKeyIWPPMHFPAUWDBC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.34
Rot. Bonds5

About 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride

3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride (PubChem CID 176540176) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride
PubChem CID176540176
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride
SMILESC=C=CC(=O)NCCc1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H12FNO3S/c1-2-4-12(15)14-8-7-10-5-3-6-11(9-10)18(13,16)17/h3-6,9H,1,7-8H2,(H,14,15)
InChIKeyIWPPMHFPAUWDBC-UHFFFAOYSA-N
XLogP1.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride 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

N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
CID 176540180
3-propylbenzenesulfonyl fluoride
CID 153373581
N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 43616522
N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
CID 127125179
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41365054
3-(2-phenylethylcarbamoyl)benzenesulfonyl chloride
CID 110823487
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
N-[2-(3-fluorophenyl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27023537
3-(2-benzamidoethylsulfamoyl)benzenesulfonyl fluoride
CID 166407089
3-(benzenesulfonamido)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 18118763
4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
CID 120513010
(Z)-4,4,4-trifluoro-N-[2-(3-fluorophenyl)ethyl]-3-phenylbut-2-enamide
CID 51135585

Frequently Asked Questions

What is the IUPAC name of 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride (CID 176540176) is 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride is C=C=CC(=O)NCCc1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride?
The InChIKey is IWPPMHFPAUWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-2-4-12(15)14-8-7-10-5-3-6-11(9-10)18(13,16)17/h3-6,9H,1,7-8H2,(H,14,15).
What are the key properties of 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride?
3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride has a molecular weight of 269.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 176540176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).