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

C14H20FNO3S — CID 42623277

IUPAC(E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine
SMILESCC(C)CS(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C14H20FNO3S/c1-11(2)10-20(17,18)14-5-3-13(4-6-14)19-9-12(15)7-8-16/h3-7,11H,8-10,16H2,1-2H3/b12-7+
InChIKeyQWURNOOYFGWNGG-KPKJPENVSA-N
MW301.38 g/mol
LogP2.31
Rot. Bonds7

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

(E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine (PubChem CID 42623277) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine
PubChem CID42623277
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name(E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine
SMILESCC(C)CS(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIInChI=1S/C14H20FNO3S/c1-11(2)10-20(17,18)14-5-3-13(4-6-14)19-9-12(15)7-8-16/h3-7,11H,8-10,16H2,1-2H3/b12-7+
InChIKeyQWURNOOYFGWNGG-KPKJPENVSA-N
XLogP2.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 1811202
(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
CID 42624286
Pxs-4681A
CID 72190183
4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
N-[2-(tert-butylthio)ethyl]-4-methoxybenzenesulfonamide
CID 2271711
3-(4-Butoxy-benzenesulfonyl)-N-hydroxy-propionamide
CID 44404534
1-Methylsulfonyl-4-prop-2-enoxybenzene
CID 258441
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]benzenesulfonamide
CID 72187683
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 72190802
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propan-2-ylbenzenesulfonamide
CID 72190804
(E)-3-fluoro-2-((4-((((4-methyltetrahydro-2H-pyran-4-yl)methoxy)methyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156339604
(E)-N-(3-((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl)-2,2-dimethylpropyl)-N-methylisobutyramide
CID 156339613

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine (CID 42623277) is (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine is CC(C)CS(=O)(=O)c1ccc(OC/C(F)=C\CN)cc1.
What is the InChIKey of (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine?
The InChIKey is QWURNOOYFGWNGG-KPKJPENVSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-11(2)10-20(17,18)14-5-3-13(4-6-14)19-9-12(15)7-8-16/h3-7,11H,8-10,16H2,1-2H3/b12-7+.
What are the key properties of (E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine?
(E)-3-fluoro-4-[4-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine has a molecular weight of 301.38 g/mol, XLogP of 2.31, 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-(2-methylpropylsulfonyl)phenoxy]but-2-en-1-amine is sourced from PubChem (CID 42623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).