1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate

C16H20ClN3O5S — CID 55557986

IUPAC1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCCc1noc(C(C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n1
InChIInChI=1S/C16H20ClN3O5S/c1-5-6-14-18-15(25-19-14)10(2)24-16(21)12-9-11(7-8-13(12)17)26(22,23)20(3)4/h7-10H,5-6H2,1-4H3
InChIKeyCYMLQKAWDXARSE-UHFFFAOYSA-N
MW401.87 g/mol
LogP2.84
Rot. Bonds7

About 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate

1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 55557986) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID55557986
Molecular FormulaC16H20ClN3O5S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCCc1noc(C(C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n1
InChIInChI=1S/C16H20ClN3O5S/c1-5-6-14-18-15(25-19-14)10(2)24-16(21)12-9-11(7-8-13(12)17)26(22,23)20(3)4/h7-10H,5-6H2,1-4H3
InChIKeyCYMLQKAWDXARSE-UHFFFAOYSA-N
XLogP2.84
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521782
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate
CID 55557824
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 55557986) is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate is CCCc1noc(C(C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n1.
What is the InChIKey of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is CYMLQKAWDXARSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-5-6-14-18-15(25-19-14)10(2)24-16(21)12-9-11(7-8-13(12)17)26(22,23)20(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 401.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55557986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).