[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate

C21H22N2O5S — CID 175234647

IUPAC[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate
SMILESCCCCCC(=O)Oc1noc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-3-5-10-18(24)27-21-19(15-11-13-17(14-12-15)29(22,25)26)20(28-23-21)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H2,22,25,26)
InChIKeyNQRZTIUNWCQTTO-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.14
Rot. Bonds8

About [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate

[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate (PubChem CID 175234647) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate.

Molecular Properties

Compound Name[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate
PubChem CID175234647
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate
SMILESCCCCCC(=O)Oc1noc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-2-3-5-10-18(24)27-21-19(15-11-13-17(14-12-15)29(22,25)26)20(28-23-21)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H2,22,25,26)
InChIKeyNQRZTIUNWCQTTO-UHFFFAOYSA-N
XLogP4.14
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
CID 163249478
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-(4-sulfamoylphenyl)ethyl tetradecanoate
CID 139816764
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate?
The IUPAC name of [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate (CID 175234647) is [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate.
What is the SMILES notation for [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate?
The canonical SMILES for [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate is CCCCCC(=O)Oc1noc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate?
The InChIKey is NQRZTIUNWCQTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-3-5-10-18(24)27-21-19(15-11-13-17(14-12-15)29(22,25)26)20(28-23-21)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H2,22,25,26).
What are the key properties of [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate?
[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate has a molecular weight of 414.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate is sourced from PubChem (CID 175234647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).