[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine

C14H20FNO3S — CID 124744940

IUPAC[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)COC
InChIInChI=1S/C14H20FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyCDXPMXLRYGCAKL-MCIONIFRSA-N
MW301.38 g/mol
LogP1.32
Rot. Bonds6

About [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine

[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine (PubChem CID 124744940) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
PubChem CID124744940
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)COC
InChIInChI=1S/C14H20FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyCDXPMXLRYGCAKL-MCIONIFRSA-N
XLogP1.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124858481
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124747844
[(1R,2R,3R)-1-(ethoxymethyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745789
(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 124857943
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124859345
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124859006
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
CID 124748839
2-ethylsulfonyl-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropan-1-amine
CID 102570754

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The IUPAC name of [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine (CID 124744940) is [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine.
What is the SMILES notation for [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The canonical SMILES for [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine is CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)COC.
What is the InChIKey of [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The InChIKey is CDXPMXLRYGCAKL-MCIONIFRSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine has a molecular weight of 301.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine is sourced from PubChem (CID 124744940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).