3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile

C12H14N2O4S — CID 106669480

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(5-13)4-12(8)19(17,18)14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,6-7H2,1H3
InChIKeyZBMKHHLSCOQOJS-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.41
Rot. Bonds2

About 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile

3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile (PubChem CID 106669480) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
PubChem CID106669480
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(5-13)4-12(8)19(17,18)14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,6-7H2,1H3
InChIKeyZBMKHHLSCOQOJS-UHFFFAOYSA-N
XLogP-0.41
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile (CID 106669480) is 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CC(O)C(O)C1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile?
The InChIKey is ZBMKHHLSCOQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-2-3-9(5-13)4-12(8)19(17,18)14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,6-7H2,1H3.
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile?
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile has a molecular weight of 282.32 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 106669480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).