4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide

C12H17FN2O3S — CID 118117193

IUPAC4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C12H17FN2O3S/c1-2-15-19(16,17)12-5-3-11(4-6-12)18-9-10(7-13)8-14/h3-7,15H,2,8-9,14H2,1H3/b10-7+
InChIKeyIIWDSUYELQFEAA-JXMROGBWSA-N
MW288.34 g/mol
LogP1.18
Rot. Bonds7

About 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide (PubChem CID 118117193) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
PubChem CID118117193
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C12H17FN2O3S/c1-2-15-19(16,17)12-5-3-11(4-6-12)18-9-10(7-13)8-14/h3-7,15H,2,8-9,14H2,1H3/b10-7+
InChIKeyIIWDSUYELQFEAA-JXMROGBWSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
CID 134377206
N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]benzenesulfonamide;propane
CID 153384825
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
N-[2-(aminomethyl)-3-fluoroprop-2-enyl]benzenesulfonamide
CID 166681059
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
CID 137468653
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxyethyl)formamide
CID 137473320
4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 122497218
N-[2-[4-(ethylsulfamoyl)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 112507216
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide (CID 118117193) is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide?
The InChIKey is IIWDSUYELQFEAA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-2-15-19(16,17)12-5-3-11(4-6-12)18-9-10(7-13)8-14/h3-7,15H,2,8-9,14H2,1H3/b10-7+.
What are the key properties of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide?
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 118117193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).