5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole

C24H21FN2O4S — CID 46107761

IUPAC5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc3cc(-c4cccc(F)c4)ccc3o2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-30-19-8-10-20(11-9-19)32(28,29)27-13-3-6-22(27)24-26-21-15-17(7-12-23(21)31-24)16-4-2-5-18(25)14-16/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3
InChIKeyFQESQMVGIHBBSB-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.17
Rot. Bonds5

About 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole

5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 46107761) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID46107761
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc3cc(-c4cccc(F)c4)ccc3o2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-30-19-8-10-20(11-9-19)32(28,29)27-13-3-6-22(27)24-26-21-15-17(7-12-23(21)31-24)16-4-2-5-18(25)14-16/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3
InChIKeyFQESQMVGIHBBSB-UHFFFAOYSA-N
XLogP5.17
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016254
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 46107748
2-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016250
5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 93016318
5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 42880577
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880505
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
(3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107225
[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 93015494

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole (CID 46107761) is 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole is COc1ccc(S(=O)(=O)N2CCCC2c2nc3cc(-c4cccc(F)c4)ccc3o2)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is FQESQMVGIHBBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-30-19-8-10-20(11-9-19)32(28,29)27-13-3-6-22(27)24-26-21-15-17(7-12-23(21)31-24)16-4-2-5-18(25)14-16/h2,4-5,7-12,14-15,22H,3,6,13H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 452.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 46107761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).