2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile

C12H14N2O4S — CID 79410030

IUPAC2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C12H14N2O4S/c13-6-5-9-1-3-10(4-2-9)19(17,18)14-7-11(15)12(16)8-14/h1-4,11-12,15-16H,5,7-8H2/t11-,12+
InChIKeyCWQXNRWJHYMBPX-TXEJJXNPSA-N
MW282.32 g/mol
LogP-0.52
Rot. Bonds3

About 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile

2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 79410030) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID79410030
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C12H14N2O4S/c13-6-5-9-1-3-10(4-2-9)19(17,18)14-7-11(15)12(16)8-14/h1-4,11-12,15-16H,5,7-8H2/t11-,12+
InChIKeyCWQXNRWJHYMBPX-TXEJJXNPSA-N
XLogP-0.52
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile (CID 79410030) is 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is CWQXNRWJHYMBPX-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-6-5-9-1-3-10(4-2-9)19(17,18)14-7-11(15)12(16)8-14/h1-4,11-12,15-16H,5,7-8H2/t11-,12+.
What are the key properties of 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 282.32 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79410030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).