2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole

C23H19ClN2O3S — CID 46107748

IUPAC2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C23H19ClN2O3S/c24-18-9-11-19(12-10-18)30(27,28)26-14-4-7-21(26)23-25-20-15-17(8-13-22(20)29-23)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,21H,4,7,14H2
InChIKeyZBUWANUYGYRJEF-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.67
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole

2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole (PubChem CID 46107748) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
PubChem CID46107748
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C23H19ClN2O3S/c24-18-9-11-19(12-10-18)30(27,28)26-14-4-7-21(26)23-25-20-15-17(8-13-22(20)29-23)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,21H,4,7,14H2
InChIKeyZBUWANUYGYRJEF-UHFFFAOYSA-N
XLogP5.67
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016254
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
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
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 9187917
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole
CID 93016277
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015259

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole (CID 46107748) is 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole is O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The InChIKey is ZBUWANUYGYRJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-18-9-11-19(12-10-18)30(27,28)26-14-4-7-21(26)23-25-20-15-17(8-13-22(20)29-23)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,21H,4,7,14H2.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole has a molecular weight of 438.94 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 46107748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).