[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine

C14H20BrNO3S — CID 124858669

IUPAC[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)COC
InChIInChI=1S/C14H20BrNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyQKADZLWLXDYNMR-MJBXVCDLSA-N
MW362.29 g/mol
LogP1.94
Rot. Bonds6

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

[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine (PubChem CID 124858669) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
PubChem CID124858669
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)COC
InChIInChI=1S/C14H20BrNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyQKADZLWLXDYNMR-MJBXVCDLSA-N
XLogP1.94
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124746001
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
CID 124748839
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 124857943
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124745437
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine?
The IUPAC name of [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine (CID 124858669) is [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine.
What is the SMILES notation for [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine?
The canonical SMILES for [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine is CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(CN)COC.
What is the InChIKey of [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine?
The InChIKey is QKADZLWLXDYNMR-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-20(17,18)13-12(14(13,8-16)9-19-2)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8-9,16H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of [(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine?
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine has a molecular weight of 362.29 g/mol, XLogP of 1.94, 6 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-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine is sourced from PubChem (CID 124858669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).