N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C21H21FN4O4S — CID 16923933

IUPACN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C21H21FN4O4S/c1-13-5-6-15(12-14(13)2)20-24-25-21(30-20)23-19(27)18-4-3-11-26(18)31(28,29)17-9-7-16(22)8-10-17/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,25,27)
InChIKeyCOTAFCJULVDFNN-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.28
Rot. Bonds5

About N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16923933) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16923933
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C21H21FN4O4S/c1-13-5-6-15(12-14(13)2)20-24-25-21(30-20)23-19(27)18-4-3-11-26(18)31(28,29)17-9-7-16(22)8-10-17/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,25,27)
InChIKeyCOTAFCJULVDFNN-UHFFFAOYSA-N
XLogP3.28
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40859282
1-(4-fluorophenyl)sulfonyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 16854859
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923894
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 43975759
(2S)-N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858394
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923888
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43976842
N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43972253
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924085
1-(4-chlorophenyl)sulfonyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidine-2-carboxamide
CID 16924114
1-(4-chlorophenyl)sulfonyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 16924047
1-(4-chlorophenyl)sulfonyl-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 16924089

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16923933) is N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)o2)cc1C.
What is the InChIKey of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is COTAFCJULVDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-13-5-6-15(12-14(13)2)20-24-25-21(30-20)23-19(27)18-4-3-11-26(18)31(28,29)17-9-7-16(22)8-10-17/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,25,27).
What are the key properties of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16923933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).