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

C20H18ClFN2O5S — CID 2364751

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H18ClFN2O5S/c1-12-18(13(2)29-23-12)11-28-20(25)17-10-16(8-9-19(17)21)30(26,27)24(3)15-6-4-14(22)5-7-15/h4-10H,11H2,1-3H3
InChIKeyVBNYNGGNCLZXLQ-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.27
Rot. Bonds6

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2364751) has the molecular formula C20H18ClFN2O5S and a molecular weight of 452.89 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2364751
Molecular FormulaC20H18ClFN2O5S
Molecular Weight452.89 g/mol
Exact Mass452.06
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H18ClFN2O5S/c1-12-18(13(2)29-23-12)11-28-20(25)17-10-16(8-9-19(17)21)30(26,27)24(3)15-6-4-14(22)5-7-15/h4-10H,11H2,1-3H3
InChIKeyVBNYNGGNCLZXLQ-UHFFFAOYSA-N
XLogP4.27
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2364751) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is VBNYNGGNCLZXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O5S/c1-12-18(13(2)29-23-12)11-28-20(25)17-10-16(8-9-19(17)21)30(26,27)24(3)15-6-4-14(22)5-7-15/h4-10H,11H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 452.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2364751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).