(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate

C14H17N3O4S — CID 2813112

IUPAC(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
InChIKeyYIETXZDHTKEPAF-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.02
Rot. Bonds4

About (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate

(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate (PubChem CID 2813112) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate.

Molecular Properties

Compound Name(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate
PubChem CID2813112
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
InChIKeyYIETXZDHTKEPAF-UHFFFAOYSA-N
XLogP1.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-morpholin-4-ylphenyl) thiophene-2-sulfonate
CID 2813111
(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate
CID 2813106
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
iodo 1-methylimidazole-4-sulfonate
CID 143700860
4-(2-phenoxyphenyl)morpholine
CID 518097
1-(2,3-dimethylphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20958601
2-methyl-1-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydroindole
CID 20958624
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 9186566
1-methyl-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]imidazole-4-sulfonamide
CID 122318932
(2-morpholin-4-ylphenyl) 2-phenoxypyridine-3-carboxylate
CID 2811307
1-(4-methoxyphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20958623
4-[2-[[6-(dimethylsulfamoylamino)-3-pyridinyl]amino]phenyl]morpholine
CID 113035765

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate?
The IUPAC name of (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate (CID 2813112) is (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate.
What is the SMILES notation for (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate?
The canonical SMILES for (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate is Cn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1.
What is the InChIKey of (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate?
The InChIKey is YIETXZDHTKEPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate?
(2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate has a molecular weight of 323.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-ylphenyl) 1-methylimidazole-4-sulfonate is sourced from PubChem (CID 2813112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).