5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole

C16H20N2O5S — CID 92732059

IUPAC5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C)no2)cc1OC
InChIInChI=1S/C16H20N2O5S/c1-11-9-15(23-17-11)13-5-4-8-18(13)24(19,20)12-6-7-14(21-2)16(10-12)22-3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOSQHKXLICOOVQL-ZDUSSCGKSA-N
MW352.41 g/mol
LogP2.53
Rot. Bonds5

About 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole

5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole (PubChem CID 92732059) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
PubChem CID92732059
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C)no2)cc1OC
InChIInChI=1S/C16H20N2O5S/c1-11-9-15(23-17-11)13-5-4-8-18(13)24(19,20)12-6-7-14(21-2)16(10-12)22-3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOSQHKXLICOOVQL-ZDUSSCGKSA-N
XLogP2.53
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809291
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
5-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809417
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002
5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809125
5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 46366395
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
3-cyclopropyl-5-[1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564730
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole (CID 92732059) is 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C)no2)cc1OC.
What is the InChIKey of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is OSQHKXLICOOVQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-11-9-15(23-17-11)13-5-4-8-18(13)24(19,20)12-6-7-14(21-2)16(10-12)22-3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 352.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 92732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).