ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide

C14H21NO5S — CID 88652718

IUPACethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1ccc(O)cc1.CCS(=O)(=O)O
InChIInChI=1S/C12H15NO2.C2H6O3S/c1-9(2)13-12(15)8-5-10-3-6-11(14)7-4-10;1-2-6(3,4)5/h3-9,14H,1-2H3,(H,13,15);2H2,1H3,(H,3,4,5)/b8-5+;
InChIKeyWZTKQYRBQUJCBT-HAAWTFQLSA-N
MW315.39 g/mol
LogP1.82
Rot. Bonds4

About ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide

ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 88652718) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Nameethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide
PubChem CID88652718
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1ccc(O)cc1.CCS(=O)(=O)O
InChIInChI=1S/C12H15NO2.C2H6O3S/c1-9(2)13-12(15)8-5-10-3-6-11(14)7-4-10;1-2-6(3,4)5/h3-9,14H,1-2H3,(H,13,15);2H2,1H3,(H,3,4,5)/b8-5+;
InChIKeyWZTKQYRBQUJCBT-HAAWTFQLSA-N
XLogP1.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide (CID 88652718) is ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C=C/c1ccc(O)cc1.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is WZTKQYRBQUJCBT-HAAWTFQLSA-N. The full InChI is InChI=1S/C12H15NO2.C2H6O3S/c1-9(2)13-12(15)8-5-10-3-6-11(14)7-4-10;1-2-6(3,4)5/h3-9,14H,1-2H3,(H,13,15);2H2,1H3,(H,3,4,5)/b8-5+;.
What are the key properties of ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide?
ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 315.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;(E)-3-(4-hydroxyphenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 88652718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).