2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

C17H26N2O3S — CID 100669345

IUPAC2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCS(=O)(=O)N1CCc2c(cccc2NCC[C@@H]2CCCO2)C1
InChIInChI=1S/C17H26N2O3S/c1-2-23(20,21)19-11-9-16-14(13-19)5-3-7-17(16)18-10-8-15-6-4-12-22-15/h3,5,7,15,18H,2,4,6,8-13H2,1H3/t15-/m0/s1
InChIKeyQJORZFFHTCLLMN-HNNXBMFYSA-N
MW338.47 g/mol
LogP2.38
Rot. Bonds6

About 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 100669345) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID100669345
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCS(=O)(=O)N1CCc2c(cccc2NCC[C@@H]2CCCO2)C1
InChIInChI=1S/C17H26N2O3S/c1-2-23(20,21)19-11-9-16-14(13-19)5-3-7-17(16)18-10-8-15-6-4-12-22-15/h3,5,7,15,18H,2,4,6,8-13H2,1H3/t15-/m0/s1
InChIKeyQJORZFFHTCLLMN-HNNXBMFYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95150814
2-methyl-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 63062740
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
CID 167884999
2,3-dimethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163393
4-[2-[(2R)-oxolan-2-yl]ethylamino]quinoline-8-carboxylic acid
CID 167745414
8-[2-[(2R)-oxolan-2-yl]ethylamino]quinoline-5-sulfonamide
CID 95568609
3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163284
N-[2-[(2S)-oxolan-2-yl]ethyl]-1,3-dihydroisoindole-2-carboxamide
CID 95612335
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
2-(2-methylpropoxy)-N-[2-[(2R)-oxolan-2-yl]ethyl]aniline
CID 164638358
[(3R)-3-hydroxypiperidin-1-yl]-[2-[2-[(2S)-oxolan-2-yl]ethylamino]phenyl]methanone
CID 99828541

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 100669345) is 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is CCS(=O)(=O)N1CCc2c(cccc2NCC[C@@H]2CCCO2)C1.
What is the InChIKey of 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is QJORZFFHTCLLMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-2-23(20,21)19-11-9-16-14(13-19)5-3-7-17(16)18-10-8-15-6-4-12-22-15/h3,5,7,15,18H,2,4,6,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 338.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[2-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 100669345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).