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

C17H22N2O5S — CID 47001516

IUPAC4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2c(C)noc2C)cc1OC
InChIInChI=1S/C17H22N2O5S/c1-11-17(12(2)24-18-11)14-6-5-9-19(14)25(20,21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyMNGMKKHXMAHDQT-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.83
Rot. Bonds5

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

4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 47001516) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID47001516
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2c(C)noc2C)cc1OC
InChIInChI=1S/C17H22N2O5S/c1-11-17(12(2)24-18-11)14-6-5-9-19(14)25(20,21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,14H,5-6,9H2,1-4H3
InChIKeyMNGMKKHXMAHDQT-UHFFFAOYSA-N
XLogP2.83
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 92732059
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92894002
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
3,5-dimethyl-4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 46366323
(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
3,5-dimethyl-4-(1-methylsulfonylpyrrolidin-2-yl)-1,2-oxazole
CID 53009594
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 40920974
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (CID 47001516) is 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(S(=O)(=O)N2CCCC2c2c(C)noc2C)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MNGMKKHXMAHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-17(12(2)24-18-11)14-6-5-9-19(14)25(20,21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,14H,5-6,9H2,1-4H3.
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 366.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 47001516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).