methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid

C21H27NO9S — CID 14676137

IUPACmethyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid
SMILESCOc1ccccc1OCCNCC(O)c1ccc(C)c(S(=O)OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO5S.C2H2O4/c1-14-8-9-15(12-19(14)26(22)24-3)16(21)13-20-10-11-25-18-7-5-4-6-17(18)23-2;3-1(4)2(5)6/h4-9,12,16,20-21H,10-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVTYCWWINFHDVLG-UHFFFAOYSA-N
MW469.51 g/mol
LogP1.53
Rot. Bonds10

About methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid

methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid (PubChem CID 14676137) has the molecular formula C21H27NO9S and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid.

Molecular Properties

Compound Namemethyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid
PubChem CID14676137
Molecular FormulaC21H27NO9S
Molecular Weight469.51 g/mol
Exact Mass469.14
IUPAC Namemethyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid
SMILESCOc1ccccc1OCCNCC(O)c1ccc(C)c(S(=O)OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO5S.C2H2O4/c1-14-8-9-15(12-19(14)26(22)24-3)16(21)13-20-10-11-25-18-7-5-4-6-17(18)23-2;3-1(4)2(5)6/h4-9,12,16,20-21H,10-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVTYCWWINFHDVLG-UHFFFAOYSA-N
XLogP1.53
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyphenoxy)ethylamino]-1-(4-methyl-3-methylsulfanylphenyl)ethanol
CID 14676134
4-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide
CID 23615563
2-[2-(2-methoxyphenoxy)ethylamino]-1-thiophen-3-ylethanol
CID 106435231
2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
CID 103492017
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 55750339
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
2-(2-methoxyphenoxy)-N-(2-pyridin-2-yloxyethyl)ethanamine;oxalic acid
CID 21321292
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(2-phenoxyethyl)urea
CID 90613676
1-(4-chloro-3-methoxyphenyl)-2-(2-methoxyethylamino)ethanol
CID 79699447
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid?
The IUPAC name of methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid (CID 14676137) is methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid.
What is the SMILES notation for methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid?
The canonical SMILES for methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid is COc1ccccc1OCCNCC(O)c1ccc(C)c(S(=O)OC)c1.O=C(O)C(=O)O.
What is the InChIKey of methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid?
The InChIKey is VTYCWWINFHDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S.C2H2O4/c1-14-8-9-15(12-19(14)26(22)24-3)16(21)13-20-10-11-25-18-7-5-4-6-17(18)23-2;3-1(4)2(5)6/h4-9,12,16,20-21H,10-11,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid?
methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid has a molecular weight of 469.51 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfinate;oxalic acid is sourced from PubChem (CID 14676137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).