(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine

C17H18FNO3S — CID 42623271

IUPAC(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18FNO3S/c18-15(10-11-19)12-22-16-6-8-17(9-7-16)23(20,21)13-14-4-2-1-3-5-14/h1-10H,11-13,19H2/b15-10+
InChIKeyAFFIEOIMMHQSIJ-XNTDXEJSSA-N
MW335.40 g/mol
LogP2.85
Rot. Bonds7

About (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine

(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine (PubChem CID 42623271) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
PubChem CID42623271
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18FNO3S/c18-15(10-11-19)12-22-16-6-8-17(9-7-16)23(20,21)13-14-4-2-1-3-5-14/h1-10H,11-13,19H2/b15-10+
InChIKeyAFFIEOIMMHQSIJ-XNTDXEJSSA-N
XLogP2.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
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
(E)-3-fluoro-2-((4-((((4-methyltetrahydro-2H-pyran-4-yl)methoxy)methyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156339604
(E)-4-(((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)tetrahydro-2H-pyran-4-ol
CID 156339669

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The IUPAC name of (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine (CID 42623271) is (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The canonical SMILES for (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine is NC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The InChIKey is AFFIEOIMMHQSIJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-15(10-11-19)12-22-16-6-8-17(9-7-16)23(20,21)13-14-4-2-1-3-5-14/h1-10H,11-13,19H2/b15-10+.
What are the key properties of (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
(E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine has a molecular weight of 335.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzylsulfonylphenoxy)-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 42623271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).