5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole

C27H20F2N2O3S — CID 93016318

IUPAC5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C27H20F2N2O3S/c28-20-9-11-22(23(29)16-20)19-8-12-26-24(15-19)30-27(34-26)25-6-3-13-31(25)35(32,33)21-10-7-17-4-1-2-5-18(17)14-21/h1-2,4-5,7-12,14-16,25H,3,6,13H2/t25-/m0/s1
InChIKeyICGOATYFFAUINX-VWLOTQADSA-N
MW490.53 g/mol
LogP6.45
Rot. Bonds4

About 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole

5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 93016318) has the molecular formula C27H20F2N2O3S and a molecular weight of 490.53 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID93016318
Molecular FormulaC27H20F2N2O3S
Molecular Weight490.53 g/mol
Exact Mass490.12
IUPAC Name5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C27H20F2N2O3S/c28-20-9-11-22(23(29)16-20)19-8-12-26-24(15-19)30-27(34-26)25-6-3-13-31(25)35(32,33)21-10-7-17-4-1-2-5-18(17)14-21/h1-2,4-5,7-12,14-16,25H,3,6,13H2/t25-/m0/s1
InChIKeyICGOATYFFAUINX-VWLOTQADSA-N
XLogP6.45
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016250
5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 46107761
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 46107748
1-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015596
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016254
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93015559
5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 42880577
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole (CID 93016318) is 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole is O=S(=O)(c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is ICGOATYFFAUINX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20F2N2O3S/c28-20-9-11-22(23(29)16-20)19-8-12-26-24(15-19)30-27(34-26)25-6-3-13-31(25)35(32,33)21-10-7-17-4-1-2-5-18(17)14-21/h1-2,4-5,7-12,14-16,25H,3,6,13H2/t25-/m0/s1.
What are the key properties of 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 490.53 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 93016318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).