(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine

C18H20FNO3S — CID 124857484

IUPAC(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
SMILESCCOC[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO3S/c1-2-23-12-18(20)16(13-8-10-14(19)11-9-13)17(18)24(21,22)15-6-4-3-5-7-15/h3-11,16-17H,2,12,20H2,1H3/t16-,17-,18+/m1/s1
InChIKeyCXRFJJSEEOVFIG-KURKYZTESA-N
MW349.43 g/mol
LogP2.50
Rot. Bonds6

About (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine

(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine (PubChem CID 124857484) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
PubChem CID124857484
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
SMILESCCOC[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO3S/c1-2-23-12-18(20)16(13-8-10-14(19)11-9-13)17(18)24(21,22)15-6-4-3-5-7-15/h3-11,16-17H,2,12,20H2,1H3/t16-,17-,18+/m1/s1
InChIKeyCXRFJJSEEOVFIG-KURKYZTESA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
CID 124857817
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124858481
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124857309
[(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
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine?
The IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine (CID 124857484) is (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine?
The canonical SMILES for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine is CCOC[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine?
The InChIKey is CXRFJJSEEOVFIG-KURKYZTESA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-2-23-12-18(20)16(13-8-10-14(19)11-9-13)17(18)24(21,22)15-6-4-3-5-7-15/h3-11,16-17H,2,12,20H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine?
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 124857484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).