[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C21H18F2N2O5S — CID 27548963

IUPAC[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H18F2N2O5S/c22-15-5-8-18(19(23)11-15)20-12-16(24-30-20)13-29-21(26)14-3-6-17(7-4-14)31(27,28)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2
InChIKeyBPQYWYWWQFXNOS-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.76
Rot. Bonds6

About [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 27548963) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID27548963
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H18F2N2O5S/c22-15-5-8-18(19(23)11-15)20-12-16(24-30-20)13-29-21(26)14-3-6-17(7-4-14)31(27,28)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2
InChIKeyBPQYWYWWQFXNOS-UHFFFAOYSA-N
XLogP3.76
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-morpholin-4-ylsulfonylbenzoate
CID 27370210
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16870213
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
(5-phenyl-1,2-oxazol-3-yl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55462775
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 27548963) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BPQYWYWWQFXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c22-15-5-8-18(19(23)11-15)20-12-16(24-30-20)13-29-21(26)14-3-6-17(7-4-14)31(27,28)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2.
What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 448.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 27548963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).