[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine

C19H22FNO3S — CID 124858481

IUPAC[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
SMILESCCOC[C@@]1(CN)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3S/c1-2-24-13-19(12-21)17(14-8-10-15(20)11-9-14)18(19)25(22,23)16-6-4-3-5-7-16/h3-11,17-18H,2,12-13,21H2,1H3/t17-,18+,19+/m0/s1
InChIKeyOYSKFIFFYPOIIL-IPMKNSEASA-N
MW363.45 g/mol
LogP2.75
Rot. Bonds7

About [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine

[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine (PubChem CID 124858481) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
PubChem CID124858481
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
SMILESCCOC[C@@]1(CN)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3S/c1-2-24-13-19(12-21)17(14-8-10-15(20)11-9-14)18(19)25(22,23)16-6-4-3-5-7-16/h3-11,17-18H,2,12-13,21H2,1H3/t17-,18+,19+/m0/s1
InChIKeyOYSKFIFFYPOIIL-IPMKNSEASA-N
XLogP2.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,3R)-1-(ethoxymethyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745789
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124747844
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124748327
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124746001
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124744940

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine?
The IUPAC name of [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine (CID 124858481) is [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine.
What is the SMILES notation for [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine?
The canonical SMILES for [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine is CCOC[C@@]1(CN)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine?
The InChIKey is OYSKFIFFYPOIIL-IPMKNSEASA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-2-24-13-19(12-21)17(14-8-10-15(20)11-9-14)18(19)25(22,23)16-6-4-3-5-7-16/h3-11,17-18H,2,12-13,21H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine?
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine has a molecular weight of 363.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine is sourced from PubChem (CID 124858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).