2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole

C22H26N2O3S — CID 93016277

IUPAC2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole
SMILESCCCCS(=O)(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C)ccc2o1
InChIInChI=1S/C22H26N2O3S/c1-3-4-14-28(25,26)24-13-7-10-20(24)22-23-19-15-17(11-12-21(19)27-22)18-9-6-5-8-16(18)2/h5-6,8-9,11-12,15,20H,3-4,7,10,13-14H2,1-2H3/t20-/m1/s1
InChIKeyWFFQGQUCYTVPOP-HXUWFJFHSA-N
MW398.53 g/mol
LogP5.07
Rot. Bonds6

About 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole

2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole (PubChem CID 93016277) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole
PubChem CID93016277
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole
SMILESCCCCS(=O)(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C)ccc2o1
InChIInChI=1S/C22H26N2O3S/c1-3-4-14-28(25,26)24-13-7-10-20(24)22-23-19-15-17(11-12-21(19)27-22)18-9-6-5-8-16(18)2/h5-6,8-9,11-12,15,20H,3-4,7,10,13-14H2,1-2H3/t20-/m1/s1
InChIKeyWFFQGQUCYTVPOP-HXUWFJFHSA-N
XLogP5.07
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-methylphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015962
(2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015955
2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016254
[2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 46107517
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-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 42880577
5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 93016318
[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 93015379
1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 93015637
1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 93015615
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
CID 93015587

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole (CID 93016277) is 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole is CCCCS(=O)(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C)ccc2o1.
What is the InChIKey of 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole?
The InChIKey is WFFQGQUCYTVPOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-4-14-28(25,26)24-13-7-10-20(24)22-23-19-15-17(11-12-21(19)27-22)18-9-6-5-8-16(18)2/h5-6,8-9,11-12,15,20H,3-4,7,10,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole?
2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole has a molecular weight of 398.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 93016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).