2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

C18H15ClFN3O3S — CID 53009753

IUPAC2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1cc(-c2nnc(-c3ccc(F)cc3)o2)ccc1Cl)N1CCCC1
InChIInChI=1S/C18H15ClFN3O3S/c19-15-8-5-13(11-16(15)27(24,25)23-9-1-2-10-23)18-22-21-17(26-18)12-3-6-14(20)7-4-12/h3-8,11H,1-2,9-10H2
InChIKeyITARWCJTPXSLPU-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.98
Rot. Bonds4

About 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 53009753) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID53009753
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC Name2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1cc(-c2nnc(-c3ccc(F)cc3)o2)ccc1Cl)N1CCCC1
InChIInChI=1S/C18H15ClFN3O3S/c19-15-8-5-13(11-16(15)27(24,25)23-9-1-2-10-23)18-22-21-17(26-18)12-3-6-14(20)7-4-12/h3-8,11H,1-2,9-10H2
InChIKeyITARWCJTPXSLPU-UHFFFAOYSA-N
XLogP3.98
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 53098039
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069650
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 24518893
3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
CID 53023955
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 55384454
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 53009753) is 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is O=S(=O)(c1cc(-c2nnc(-c3ccc(F)cc3)o2)ccc1Cl)N1CCCC1.
What is the InChIKey of 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is ITARWCJTPXSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c19-15-8-5-13(11-16(15)27(24,25)23-9-1-2-10-23)18-22-21-17(26-18)12-3-6-14(20)7-4-12/h3-8,11H,1-2,9-10H2.
What are the key properties of 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 407.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53009753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).