1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea

C19H20ClN5O4S — CID 166181361

IUPAC1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)c1
InChIInChI=1S/C19H20ClN5O4S/c1-19(2,3)24-18(26)22-12-6-9-15(20)14(10-12)17-23-16(25-29-17)11-4-7-13(8-5-11)30(21,27)28/h4-10H,1-3H3,(H2,21,27,28)(H2,22,24,26)
InChIKeyFNKLDPJBDKPLRT-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.62
Rot. Bonds4

About 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea

1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea (PubChem CID 166181361) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea
PubChem CID166181361
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)c1
InChIInChI=1S/C19H20ClN5O4S/c1-19(2,3)24-18(26)22-12-6-9-15(20)14(10-12)17-23-16(25-29-17)11-4-7-13(8-5-11)30(21,27)28/h4-10H,1-3H3,(H2,21,27,28)(H2,22,24,26)
InChIKeyFNKLDPJBDKPLRT-UHFFFAOYSA-N
XLogP3.62
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea (CID 166181361) is 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea is CC(C)(C)NC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)c1.
What is the InChIKey of 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The InChIKey is FNKLDPJBDKPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-19(2,3)24-18(26)22-12-6-9-15(20)14(10-12)17-23-16(25-29-17)11-4-7-13(8-5-11)30(21,27)28/h4-10H,1-3H3,(H2,21,27,28)(H2,22,24,26).
What are the key properties of 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea has a molecular weight of 449.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-chloro-3-[3-(4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]urea is sourced from PubChem (CID 166181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).