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

C12H17NO6S — CID 79410107

IUPAC(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H17NO6S/c1-18-8-3-4-11(19-2)12(5-8)20(16,17)13-6-9(14)10(15)7-13/h3-5,9-10,14-15H,6-7H2,1-2H3/t9-,10+
InChIKeyBBXZIOMOAMEHMZ-AOOOYVTPSA-N
MW303.34 g/mol
LogP-0.57
Rot. Bonds4

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

(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol (PubChem CID 79410107) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
PubChem CID79410107
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H17NO6S/c1-18-8-3-4-11(19-2)12(5-8)20(16,17)13-6-9(14)10(15)7-13/h3-5,9-10,14-15H,6-7H2,1-2H3/t9-,10+
InChIKeyBBXZIOMOAMEHMZ-AOOOYVTPSA-N
XLogP-0.57
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
3-[4-(2,5-dimethoxyphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290553
4-(2,5-dimethoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369131
(3R,4R)-4-amino-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-ol;hydrochloride
CID 154911275
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
1-(2-amino-4-methoxyphenyl)sulfonylazetidin-3-ol
CID 107212187
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol (CID 79410107) is (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol is COc1ccc(OC)c(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is BBXZIOMOAMEHMZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-8-3-4-11(19-2)12(5-8)20(16,17)13-6-9(14)10(15)7-13/h3-5,9-10,14-15H,6-7H2,1-2H3/t9-,10+.
What are the key properties of (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol?
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 303.34 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 79410107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).