1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid

C16H21N3O5S — CID 174455196

IUPAC1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid
SMILESC=CCN1C(=O)CN(c2ccc(N3CCOCC3)cc2)C1S(=O)(=O)O
InChIInChI=1S/C16H21N3O5S/c1-2-7-18-15(20)12-19(16(18)25(21,22)23)14-5-3-13(4-6-14)17-8-10-24-11-9-17/h2-6,16H,1,7-12H2,(H,21,22,23)
InChIKeyLCHCVUALTJSTOE-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.53
Rot. Bonds5

About 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid

1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid (PubChem CID 174455196) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid
PubChem CID174455196
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid
SMILESC=CCN1C(=O)CN(c2ccc(N3CCOCC3)cc2)C1S(=O)(=O)O
InChIInChI=1S/C16H21N3O5S/c1-2-7-18-15(20)12-19(16(18)25(21,22)23)14-5-3-13(4-6-14)17-8-10-24-11-9-17/h2-6,16H,1,7-12H2,(H,21,22,23)
InChIKeyLCHCVUALTJSTOE-UHFFFAOYSA-N
XLogP0.53
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)-4-oxoimidazolidine-2-sulfonic acid
CID 174467647
5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-pyridin-3-ylimidazolidine-2-sulfonic acid
CID 174455187
5-methylbenzene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxo-3-thiophen-2-ylimidazolidine-2-sulfonic acid
CID 174455182
4-(4-prop-2-enylphenyl)morpholine
CID 70631563
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
4-morpholin-4-ylbenzene-1,2-diamine;sulfuric acid
CID 70192799
1-[(4-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714996
1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid
CID 151235179
1-ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-morpholin-4-ylphenyl)-4-oxoimidazolidine-2-sulfonic acid
CID 174467563
4-(4-morpholin-4-ylphenyl)piperazine-2,6-dione
CID 63787858
4-[4-[1-(4-morpholin-4-ylphenyl)buta-1,3-dienyl]phenyl]morpholine
CID 21292693
(4-morpholin-4-ylphenyl)methanol
CID 2776456

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid?
The IUPAC name of 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid (CID 174455196) is 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid is C=CCN1C(=O)CN(c2ccc(N3CCOCC3)cc2)C1S(=O)(=O)O.
What is the InChIKey of 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid?
The InChIKey is LCHCVUALTJSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-2-7-18-15(20)12-19(16(18)25(21,22)23)14-5-3-13(4-6-14)17-8-10-24-11-9-17/h2-6,16H,1,7-12H2,(H,21,22,23).
What are the key properties of 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid?
1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid has a molecular weight of 367.43 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylphenyl)-4-oxo-3-prop-2-enylimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174455196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).