[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine

C20H25NO3S — CID 124746001

IUPAC[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CN)COC)cc1
InChIInChI=1S/C20H25NO3S/c1-3-15-9-11-16(12-10-15)18-19(20(18,13-21)14-24-2)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyJLSQKTKGPCZKIR-VAMGGRTRSA-N
MW359.49 g/mol
LogP2.78
Rot. Bonds7

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

[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine (PubChem CID 124746001) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
PubChem CID124746001
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CN)COC)cc1
InChIInChI=1S/C20H25NO3S/c1-3-15-9-11-16(12-10-15)18-19(20(18,13-21)14-24-2)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyJLSQKTKGPCZKIR-VAMGGRTRSA-N
XLogP2.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124859345
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124858481
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124859006
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
CID 124857817
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176
[(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745476
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124744940
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The IUPAC name of [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine (CID 124746001) is [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine.
What is the SMILES notation for [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The canonical SMILES for [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine is CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CN)COC)cc1.
What is the InChIKey of [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
The InChIKey is JLSQKTKGPCZKIR-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-15-9-11-16(12-10-15)18-19(20(18,13-21)14-24-2)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of [(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine?
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine has a molecular weight of 359.49 g/mol, XLogP of 2.78, 7 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)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine is sourced from PubChem (CID 124746001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).