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

C18H20FNO3S — CID 42623355

IUPAC(E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H20FNO3S/c19-16(10-12-20)14-23-17-6-8-18(9-7-17)24(21,22)13-11-15-4-2-1-3-5-15/h1-10H,11-14,20H2/b16-10+
InChIKeyWEOPUEZOYZVLEZ-MHWRWJLKSA-N
MW349.43 g/mol
LogP2.89
Rot. Bonds8

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

(E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine (PubChem CID 42623355) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
PubChem CID42623355
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H20FNO3S/c19-16(10-12-20)14-23-17-6-8-18(9-7-17)24(21,22)13-11-15-4-2-1-3-5-15/h1-10H,11-14,20H2/b16-10+
InChIKeyWEOPUEZOYZVLEZ-MHWRWJLKSA-N
XLogP2.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.89
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
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
3-(4-Methoxy-benzenesulfonyl)-3-phenyl-propane-1-thiol
CID 19366819

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine (CID 42623355) is (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine is NC/C=C(/F)COc1ccc(S(=O)(=O)CCc2ccccc2)cc1.
What is the InChIKey of (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
The InChIKey is WEOPUEZOYZVLEZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H20FNO3S/c19-16(10-12-20)14-23-17-6-8-18(9-7-17)24(21,22)13-11-15-4-2-1-3-5-15/h1-10H,11-14,20H2/b16-10+.
What are the key properties of (E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine?
(E)-3-fluoro-4-[4-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine has a molecular weight of 349.43 g/mol, XLogP of 2.89, 8 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-(2-phenylethylsulfonyl)phenoxy]but-2-en-1-amine is sourced from PubChem (CID 42623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).