2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid

C19H21NO7S2 — CID 89300470

IUPAC2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid
SMILESO=C(/C=C/c1ccc(N(CCS(=O)(=O)O)CCS(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO7S2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20(12-14-28(22,23)24)13-15-29(25,26)27/h1-11H,12-15H2,(H,22,23,24)(H,25,26,27)/b11-8+
InChIKeyFIKCETZAJKCGHM-DHZHZOJOSA-N
MW439.51 g/mol
LogP2.16
Rot. Bonds10

About 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid

2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid (PubChem CID 89300470) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid
PubChem CID89300470
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Name2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid
SMILESO=C(/C=C/c1ccc(N(CCS(=O)(=O)O)CCS(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO7S2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20(12-14-28(22,23)24)13-15-29(25,26)27/h1-11H,12-15H2,(H,22,23,24)(H,25,26,27)/b11-8+
InChIKeyFIKCETZAJKCGHM-DHZHZOJOSA-N
XLogP2.16
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid?
The IUPAC name of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid (CID 89300470) is 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid is O=C(/C=C/c1ccc(N(CCS(=O)(=O)O)CCS(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid?
The InChIKey is FIKCETZAJKCGHM-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H21NO7S2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20(12-14-28(22,23)24)13-15-29(25,26)27/h1-11H,12-15H2,(H,22,23,24)(H,25,26,27)/b11-8+.
What are the key properties of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid?
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid has a molecular weight of 439.51 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid is sourced from PubChem (CID 89300470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).