(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine

C18H20FNO3S — CID 124857309

IUPAC(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
SMILESCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-12-3-9-15(10-4-12)24(21,22)17-16(18(17,20)11-23-2)13-5-7-14(19)8-6-13/h3-10,16-17H,11,20H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyBKDRSCVPSOMDNX-KSZLIROESA-N
MW349.43 g/mol
LogP2.42
Rot. Bonds5

About (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine

(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine (PubChem CID 124857309) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
PubChem CID124857309
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
SMILESCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-12-3-9-15(10-4-12)24(21,22)17-16(18(17,20)11-23-2)13-5-7-14(19)8-6-13/h3-10,16-17H,11,20H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyBKDRSCVPSOMDNX-KSZLIROESA-N
XLogP2.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124858487
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
(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)-1-(ethoxymethyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745789
2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102570867
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124859006

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The IUPAC name of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine (CID 124857309) is (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine.
What is the SMILES notation for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The canonical SMILES for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine is COC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The InChIKey is BKDRSCVPSOMDNX-KSZLIROESA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12-3-9-15(10-4-12)24(21,22)17-16(18(17,20)11-23-2)13-5-7-14(19)8-6-13/h3-10,16-17H,11,20H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine?
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine is sourced from PubChem (CID 124857309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).