(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine

C13H21NO4S — CID 101190835

IUPAC(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESCCS(=O)(=O)c1cc(OC)c(C[C@H](C)N)cc1OC
InChIInChI=1S/C13H21NO4S/c1-5-19(15,16)13-8-11(17-3)10(6-9(2)14)7-12(13)18-4/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1
InChIKeyJUPXMIHOXQEGQY-VIFPVBQESA-N
MW287.38 g/mol
LogP1.39
Rot. Bonds6

About (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine

(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine (PubChem CID 101190835) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
PubChem CID101190835
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESCCS(=O)(=O)c1cc(OC)c(C[C@H](C)N)cc1OC
InChIInChI=1S/C13H21NO4S/c1-5-19(15,16)13-8-11(17-3)10(6-9(2)14)7-12(13)18-4/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1
InChIKeyJUPXMIHOXQEGQY-VIFPVBQESA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride
CID 86611659
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
1-(4-iodo-2-methoxy-5-methylphenyl)propan-2-amine
CID 167705382
1-(4-ethyl-5-methoxy-2-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 15915348
3-(2-aminopropyl)-4-methoxybenzenesulfonamide
CID 67643235
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
5-ethylsulfonyl-4-methoxy-2-propan-2-ylphenol
CID 139270330
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
CID 171600059

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine?
The IUPAC name of (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine (CID 101190835) is (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine is CCS(=O)(=O)c1cc(OC)c(C[C@H](C)N)cc1OC.
What is the InChIKey of (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine?
The InChIKey is JUPXMIHOXQEGQY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-19(15,16)13-8-11(17-3)10(6-9(2)14)7-12(13)18-4/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine?
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine has a molecular weight of 287.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 101190835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).