1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea

C21H24N4O5S — CID 44565771

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIInChI=1S/C21H24N4O5S/c1-21(2,3)18-13-19(25-30-18)24-20(26)23-14-8-10-15(11-9-14)29-16-6-5-7-17(12-16)31(27,28)22-4/h5-13,22H,1-4H3,(H2,23,24,25,26)
InChIKeyHFDVFXUMRDWFRF-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.32
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea (PubChem CID 44565771) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea
PubChem CID44565771
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIInChI=1S/C21H24N4O5S/c1-21(2,3)18-13-19(25-30-18)24-20(26)23-14-8-10-15(11-9-14)29-16-6-5-7-17(12-16)31(27,28)22-4/h5-13,22H,1-4H3,(H2,23,24,25,26)
InChIKeyHFDVFXUMRDWFRF-UHFFFAOYSA-N
XLogP4.32
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea (CID 44565771) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea is CNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea?
The InChIKey is HFDVFXUMRDWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-21(2,3)18-13-19(25-30-18)24-20(26)23-14-8-10-15(11-9-14)29-16-6-5-7-17(12-16)31(27,28)22-4/h5-13,22H,1-4H3,(H2,23,24,25,26).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea has a molecular weight of 444.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[3-(methylsulfamoyl)phenoxy]phenyl]urea is sourced from PubChem (CID 44565771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).