[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid

C21H27NO6S — CID 175073287

IUPAC[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(CS(=O)(=O)O)cc2)cc1)C(=O)NC
InChIInChI=1S/C21H27NO6S/c1-3-27-20(21(23)22-2)14-17-8-10-19(11-9-17)28-13-12-16-4-6-18(7-5-16)15-29(24,25)26/h4-11,20H,3,12-15H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeySEFMCUMZVDCDDG-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.39
Rot. Bonds11

About [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid

[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid (PubChem CID 175073287) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
PubChem CID175073287
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(CS(=O)(=O)O)cc2)cc1)C(=O)NC
InChIInChI=1S/C21H27NO6S/c1-3-27-20(21(23)22-2)14-17-8-10-19(11-9-17)28-13-12-16-4-6-18(7-5-16)15-29(24,25)26/h4-11,20H,3,12-15H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeySEFMCUMZVDCDDG-UHFFFAOYSA-N
XLogP2.39
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
CID 157427417
(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid
CID 57156580
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid (CID 175073287) is [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid is CCOC(Cc1ccc(OCCc2ccc(CS(=O)(=O)O)cc2)cc1)C(=O)NC.
What is the InChIKey of [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid?
The InChIKey is SEFMCUMZVDCDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-3-27-20(21(23)22-2)14-17-8-10-19(11-9-17)28-13-12-16-4-6-18(7-5-16)15-29(24,25)26/h4-11,20H,3,12-15H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid?
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid has a molecular weight of 421.52 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 175073287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).