N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide

C12H19FN2O3S — CID 43208198

IUPACN-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(C(C)NCCNS(C)(=O)=O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-9(14-6-7-15-19(3,16)17)10-4-5-12(18-2)11(13)8-10/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyKWDOKIGQPLHFCG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.03
Rot. Bonds7

About N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide

N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide (PubChem CID 43208198) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
PubChem CID43208198
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC NameN-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(C(C)NCCNS(C)(=O)=O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-9(14-6-7-15-19(3,16)17)10-4-5-12(18-2)11(13)8-10/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyKWDOKIGQPLHFCG-UHFFFAOYSA-N
XLogP1.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111382223
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N'-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62635886
1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976045
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide (CID 43208198) is N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide is COc1ccc(C(C)NCCNS(C)(=O)=O)cc1F.
What is the InChIKey of N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide?
The InChIKey is KWDOKIGQPLHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9(14-6-7-15-19(3,16)17)10-4-5-12(18-2)11(13)8-10/h4-5,8-9,14-15H,6-7H2,1-3H3.
What are the key properties of N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide?
N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 43208198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).