(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C19H16ClFN2O5S — CID 32709539

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1cc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)on1
InChIInChI=1S/C19H16ClFN2O5S/c1-12-9-15(28-22-12)11-27-19(24)17-10-16(7-8-18(17)20)29(25,26)23(2)14-5-3-13(21)4-6-14/h3-10H,11H2,1-2H3
InChIKeyNJUVWXRMBWTRRJ-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.96
Rot. Bonds6

About (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 32709539) has the molecular formula C19H16ClFN2O5S and a molecular weight of 438.86 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID32709539
Molecular FormulaC19H16ClFN2O5S
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1cc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)on1
InChIInChI=1S/C19H16ClFN2O5S/c1-12-9-15(28-22-12)11-27-19(24)17-10-16(7-8-18(17)20)29(25,26)23(2)14-5-3-13(21)4-6-14/h3-10H,11H2,1-2H3
InChIKeyNJUVWXRMBWTRRJ-UHFFFAOYSA-N
XLogP3.96
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 32709539) is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is Cc1cc(COC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is NJUVWXRMBWTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O5S/c1-12-9-15(28-22-12)11-27-19(24)17-10-16(7-8-18(17)20)29(25,26)23(2)14-5-3-13(21)4-6-14/h3-10H,11H2,1-2H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 438.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 32709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).