(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine

C13H18ClNO3S — CID 124857943

IUPAC(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)COC
InChIInChI=1S/C13H18ClNO3S/c1-3-19(16,17)12-11(13(12,15)8-18-2)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyIVEIXUKTHAQUOL-YNEHKIRRSA-N
MW303.81 g/mol
LogP1.58
Rot. Bonds5

About (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine

(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine (PubChem CID 124857943) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine.

Molecular Properties

Compound Name(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
PubChem CID124857943
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)COC
InChIInChI=1S/C13H18ClNO3S/c1-3-19(16,17)12-11(13(12,15)8-18-2)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyIVEIXUKTHAQUOL-YNEHKIRRSA-N
XLogP1.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfonyl-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropan-1-amine
CID 102570754
2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102570867
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124857309
1-(aminomethyl)-2-(4-ethylphenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102570743
(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
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
CID 124748839
[(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
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine?
The IUPAC name of (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine (CID 124857943) is (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine.
What is the SMILES notation for (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine?
The canonical SMILES for (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine is CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)COC.
What is the InChIKey of (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine?
The InChIKey is IVEIXUKTHAQUOL-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-3-19(16,17)12-11(13(12,15)8-18-2)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine?
(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine has a molecular weight of 303.81 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine is sourced from PubChem (CID 124857943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).