4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine

C22H24BrN3O4S — CID 18825794

IUPAC4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(Br)cc2)oc1NCCCN1CCOCC1
InChIInChI=1S/C22H24BrN3O4S/c23-18-9-7-17(8-10-18)20-25-22(31(27,28)19-5-2-1-3-6-19)21(30-20)24-11-4-12-26-13-15-29-16-14-26/h1-3,5-10,24H,4,11-16H2
InChIKeyVJHCEHUVYJAQDK-UHFFFAOYSA-N
MW506.42 g/mol
LogP4.07
Rot. Bonds8

About 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine (PubChem CID 18825794) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
PubChem CID18825794
Molecular FormulaC22H24BrN3O4S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(Br)cc2)oc1NCCCN1CCOCC1
InChIInChI=1S/C22H24BrN3O4S/c23-18-9-7-17(8-10-18)20-25-22(31(27,28)19-5-2-1-3-6-19)21(30-20)24-11-4-12-26-13-15-29-16-14-26/h1-3,5-10,24H,4,11-16H2
InChIKeyVJHCEHUVYJAQDK-UHFFFAOYSA-N
XLogP4.07
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
CID 3446909
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18824775
4-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-oxazol-5-amine
CID 18824939
2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18826346
4-(benzenesulfonyl)-N-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-1,3-oxazol-5-amine
CID 1244710
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
CID 18827056
4-(4-chlorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
CID 18827103
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18825810
4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine
CID 2332939
4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
CID 18824702
4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
CID 4704826

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine (CID 18825794) is 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine is O=S(=O)(c1ccccc1)c1nc(-c2ccc(Br)cc2)oc1NCCCN1CCOCC1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
The InChIKey is VJHCEHUVYJAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c23-18-9-7-17(8-10-18)20-25-22(31(27,28)19-5-2-1-3-6-19)21(30-20)24-11-4-12-26-13-15-29-16-14-26/h1-3,5-10,24H,4,11-16H2.
What are the key properties of 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine has a molecular weight of 506.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).