trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine

C13H19NO3S — CID 99999804

IUPACtrans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
SMILESCCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-17-9-13(14)8-12(13)18(15,16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3/t12-,13+/m1/s1
InChIKeyROTMIRMNNONLBQ-OLZOCXBDSA-N
MW269.37 g/mol
LogP1.28
Rot. Bonds5

About trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine

trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine (PubChem CID 99999804) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
PubChem CID99999804
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametrans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
SMILESCCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-17-9-13(14)8-12(13)18(15,16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3/t12-,13+/m1/s1
InChIKeyROTMIRMNNONLBQ-OLZOCXBDSA-N
XLogP1.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999874
cis-(1R,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999871
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102569049
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
(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
1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102568995
trans-(1R,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999847
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine (CID 99999804) is trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine is CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine?
The InChIKey is ROTMIRMNNONLBQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-17-9-13(14)8-12(13)18(15,16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine?
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine is sourced from PubChem (CID 99999804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).