(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C16H21N3O6S — CID 128997547

IUPAC(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H21N3O6S/c1-4-15-17-16(25-18-15)12-7-10(20)9-19(12)26(21,22)11-5-6-13(23-2)14(8-11)24-3/h5-6,8,10,12,20H,4,7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyPZFHHRMERXGIPU-CMPLNLGQSA-N
MW383.43 g/mol
LogP1.15
Rot. Bonds6

About (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 128997547) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID128997547
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H21N3O6S/c1-4-15-17-16(25-18-15)12-7-10(20)9-19(12)26(21,22)11-5-6-13(23-2)14(8-11)24-3/h5-6,8,10,12,20H,4,7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyPZFHHRMERXGIPU-CMPLNLGQSA-N
XLogP1.15
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744040
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 166545158
5-[1-(benzenesulfonyl)piperidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 56728144
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
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
5-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 30669379

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 128997547) is (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CCc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is PZFHHRMERXGIPU-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-4-15-17-16(25-18-15)12-7-10(20)9-19(12)26(21,22)11-5-6-13(23-2)14(8-11)24-3/h5-6,8,10,12,20H,4,7,9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 383.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(3,4-dimethoxyphenyl)sulfonyl-5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 128997547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).