4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol

C19H25NO6S — CID 70614360

IUPAC4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
SMILESCc1ccc(S(C)(=O)=O)c(OCC(O)CNCCOc2ccc(O)cc2)c1
InChIInChI=1S/C19H25NO6S/c1-14-3-8-19(27(2,23)24)18(11-14)26-13-16(22)12-20-9-10-25-17-6-4-15(21)5-7-17/h3-8,11,16,20-22H,9-10,12-13H2,1-2H3
InChIKeySSVGYLFVZNJIOD-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.51
Rot. Bonds10

About 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol

4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol (PubChem CID 70614360) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
PubChem CID70614360
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
SMILESCc1ccc(S(C)(=O)=O)c(OCC(O)CNCCOc2ccc(O)cc2)c1
InChIInChI=1S/C19H25NO6S/c1-14-3-8-19(27(2,23)24)18(11-14)26-13-16(22)12-20-9-10-25-17-6-4-15(21)5-7-17/h3-8,11,16,20-22H,9-10,12-13H2,1-2H3
InChIKeySSVGYLFVZNJIOD-UHFFFAOYSA-N
XLogP1.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766044
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
1-[3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxypropoxy]-4-hydroxybenzene
CID 12681869
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol?
The IUPAC name of 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol (CID 70614360) is 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol.
What is the SMILES notation for 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol?
The canonical SMILES for 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol is Cc1ccc(S(C)(=O)=O)c(OCC(O)CNCCOc2ccc(O)cc2)c1.
What is the InChIKey of 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol?
The InChIKey is SSVGYLFVZNJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-14-3-8-19(27(2,23)24)18(11-14)26-13-16(22)12-20-9-10-25-17-6-4-15(21)5-7-17/h3-8,11,16,20-22H,9-10,12-13H2,1-2H3.
What are the key properties of 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol?
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol has a molecular weight of 395.48 g/mol, XLogP of 1.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol is sourced from PubChem (CID 70614360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).