(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine

C18H20FNO3S — CID 42623357

IUPAC(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
SMILESCC(c1ccccc1)S(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C18H20FNO3S/c1-14(15-5-3-2-4-6-15)24(21,22)18-9-7-17(8-10-18)23-13-16(19)11-12-20/h2-11,14H,12-13,20H2,1H3/b16-11+
InChIKeyQWAKWHPIXHHAHU-LFIBNONCSA-N
MW349.43 g/mol
LogP3.41
Rot. Bonds7

About (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine

(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine (PubChem CID 42623357) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
PubChem CID42623357
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
SMILESCC(c1ccccc1)S(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C18H20FNO3S/c1-14(15-5-3-2-4-6-15)24(21,22)18-9-7-17(8-10-18)23-13-16(19)11-12-20/h2-11,14H,12-13,20H2,1H3/b16-11+
InChIKeyQWAKWHPIXHHAHU-LFIBNONCSA-N
XLogP3.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
[4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine
CID 91844721
4-[(E)-4-amino-2-fluorobut-2-enoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide;hydrochloride
CID 117949685
[4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine;hydrochloride
CID 132285189
CID 145971595
CID 145971595
4-Methoxy-N-(3-phenylpropyl)benzenesulfonamide
CID 1718316
N-[2-(2-methylphenoxy)ethyl]-4-(methylthio)benzenesulfonamide
CID 2195327
4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
4-ethoxy-N-(2-(thiophen-2-yl)-2-tosylethyl)benzenesulfonamide
CID 16032980
3-[4-(4-Fluoro-2-methyl-benzyloxy)-benzenesulfonyl]-N-hydroxy-propionamide
CID 44404585
4-[(Z)-4-amino-2-fluorobut-2-enoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide;hydrochloride
CID 117949686
[4-[4-[[(2S)-thiiran-2-yl]methylsulfonyl]phenoxy]phenyl]methanamine;hydrochloride
CID 137701229

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine (CID 42623357) is (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine is CC(c1ccccc1)S(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1.
What is the InChIKey of (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The InChIKey is QWAKWHPIXHHAHU-LFIBNONCSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-14(15-5-3-2-4-6-15)24(21,22)18-9-7-17(8-10-18)23-13-16(19)11-12-20/h2-11,14H,12-13,20H2,1H3/b16-11+.
What are the key properties of (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
(E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine has a molecular weight of 349.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-[4-(1-phenylethylsulfonyl)phenoxy]but-2-en-1-amine is sourced from PubChem (CID 42623357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).