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

C24H22N2O4S — CID 93016254

IUPAC2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C24H22N2O4S/c1-29-19-10-12-20(13-11-19)31(27,28)26-15-5-8-22(26)24-25-21-16-18(9-14-23(21)30-24)17-6-3-2-4-7-17/h2-4,6-7,9-14,16,22H,5,8,15H2,1H3/t22-/m0/s1
InChIKeyUNBJXQXDQSVAOU-QFIPXVFZSA-N
MW434.52 g/mol
LogP5.03
Rot. Bonds5

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

2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole (PubChem CID 93016254) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
PubChem CID93016254
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C24H22N2O4S/c1-29-19-10-12-20(13-11-19)31(27,28)26-15-5-8-22(26)24-25-21-16-18(9-14-23(21)30-24)17-6-3-2-4-7-17/h2-4,6-7,9-14,16,22H,5,8,15H2,1H3/t22-/m0/s1
InChIKeyUNBJXQXDQSVAOU-QFIPXVFZSA-N
XLogP5.03
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 46107761
2-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016250
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 46107748
(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015259
5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 93016318
N-(2,4-dimethoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
CID 46107558
5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 42880577
(2R)-N-(2-methoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
CID 93015909
(2-chlorophenyl)-[(2R)-2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015438
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
[2-[5-(3-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 46107292
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole (CID 93016254) is 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3cc(-c4ccccc4)ccc3o2)cc1.
What is the InChIKey of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
The InChIKey is UNBJXQXDQSVAOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-29-19-10-12-20(13-11-19)31(27,28)26-15-5-8-22(26)24-25-21-16-18(9-14-23(21)30-24)17-6-3-2-4-7-17/h2-4,6-7,9-14,16,22H,5,8,15H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole?
2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole has a molecular weight of 434.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 93016254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).