4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine

C23H28N3O4S+ — CID 2332939

IUPAC4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-8-10-20(11-9-18)31(27,28)23-22(24-12-5-13-26-14-16-29-17-15-26)30-21(25-23)19-6-3-2-4-7-19/h2-4,6-11,24H,5,12-17H2,1H3/p+1
InChIKeyRUWCOKUHCHYZJQ-UHFFFAOYSA-O
MW442.56 g/mol
LogP2.20
Rot. Bonds8

About 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine

4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine (PubChem CID 2332939) has the molecular formula C23H28N3O4S+ and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine
PubChem CID2332939
Molecular FormulaC23H28N3O4S+
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-8-10-20(11-9-18)31(27,28)23-22(24-12-5-13-26-14-16-29-17-15-26)30-21(25-23)19-6-3-2-4-7-19/h2-4,6-11,24H,5,12-17H2,1H3/p+1
InChIKeyRUWCOKUHCHYZJQ-UHFFFAOYSA-O
XLogP2.20
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine (CID 2332939) is 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine?
The InChIKey is RUWCOKUHCHYZJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4S/c1-18-8-10-20(11-9-18)31(27,28)23-22(24-12-5-13-26-14-16-29-17-15-26)30-21(25-23)19-6-3-2-4-7-19/h2-4,6-11,24H,5,12-17H2,1H3/p+1.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine?
4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine has a molecular weight of 442.56 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine is sourced from PubChem (CID 2332939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).