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

C18H24N2O5S — CID 92894002

IUPAC3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cc1OC
InChIInChI=1S/C18H24N2O5S/c1-12(2)17-11-14(19-25-17)15-6-5-9-20(15)26(21,22)13-7-8-16(23-3)18(10-13)24-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t15-/m0/s1
InChIKeyYRDGQOBGOOWRPH-HNNXBMFYSA-N
MW380.47 g/mol
LogP3.34
Rot. Bonds6

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

3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 92894002) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID92894002
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cc1OC
InChIInChI=1S/C18H24N2O5S/c1-12(2)17-11-14(19-25-17)15-6-5-9-20(15)26(21,22)13-7-8-16(23-3)18(10-13)24-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t15-/m0/s1
InChIKeyYRDGQOBGOOWRPH-HNNXBMFYSA-N
XLogP3.34
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 47002052
3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893927
3-[(2R)-1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877769
3-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92893941
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 92732059
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809457
1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 92893967
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
CID 95788619

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (CID 92894002) is 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cc1OC.
What is the InChIKey of 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is YRDGQOBGOOWRPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(2)17-11-14(19-25-17)15-6-5-9-20(15)26(21,22)13-7-8-16(23-3)18(10-13)24-4/h7-8,10-12,15H,5-6,9H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 380.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 92894002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).