(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol

C12H17NO4S — CID 71683265

IUPAC(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H17NO4S/c1-8-3-4-9(2)12(5-8)18(16,17)13-6-10(14)11(15)7-13/h3-5,10-11,14-15H,6-7H2,1-2H3/t10-,11+
InChIKeyYCUGQHUJVZTRLN-PHIMTYICSA-N
MW271.34 g/mol
LogP0.03
Rot. Bonds2

About (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol

(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol (PubChem CID 71683265) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
PubChem CID71683265
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H17NO4S/c1-8-3-4-9(2)12(5-8)18(16,17)13-6-10(14)11(15)7-13/h3-5,10-11,14-15H,6-7H2,1-2H3/t10-,11+
InChIKeyYCUGQHUJVZTRLN-PHIMTYICSA-N
XLogP0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
CID 72845583
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol (CID 71683265) is (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol is Cc1ccc(C)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is YCUGQHUJVZTRLN-PHIMTYICSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8-3-4-9(2)12(5-8)18(16,17)13-6-10(14)11(15)7-13/h3-5,10-11,14-15H,6-7H2,1-2H3/t10-,11+.
What are the key properties of (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol?
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 271.34 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 71683265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).