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

C23H27ClN3O4S+ — CID 2219677

IUPAC2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-17-7-9-18(10-8-17)32(28,29)23-22(25-11-4-12-27-13-15-30-16-14-27)31-21(26-23)19-5-2-3-6-20(19)24/h2-3,5-10,25H,4,11-16H2,1H3/p+1
InChIKeyFNHXIFSUDODDKZ-UHFFFAOYSA-O
MW477.01 g/mol
LogP2.85
Rot. Bonds8

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

2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine (PubChem CID 2219677) has the molecular formula C23H27ClN3O4S+ and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine
PubChem CID2219677
Molecular FormulaC23H27ClN3O4S+
Molecular Weight477.01 g/mol
Exact Mass476.14
IUPAC Name2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-17-7-9-18(10-8-17)32(28,29)23-22(25-11-4-12-27-13-15-30-16-14-27)31-21(26-23)19-5-2-3-6-20(19)24/h2-3,5-10,25H,4,11-16H2,1H3/p+1
InChIKeyFNHXIFSUDODDKZ-UHFFFAOYSA-O
XLogP2.85
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 52.85
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 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine (CID 2219677) is 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine?
The InChIKey is FNHXIFSUDODDKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26ClN3O4S/c1-17-7-9-18(10-8-17)32(28,29)23-22(25-11-4-12-27-13-15-30-16-14-27)31-21(26-23)19-5-2-3-6-20(19)24/h2-3,5-10,25H,4,11-16H2,1H3/p+1.
What are the key properties of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine?
2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine has a molecular weight of 477.01 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 2219677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).