2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile

C12H15N3O2S — CID 165180543

IUPAC2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C12H15N3O2S/c13-7-5-10-1-3-12(4-2-10)18(16,17)15-8-6-11(14)9-15/h1-4,11H,5-6,8-9,14H2
InChIKeyINGORAMAKAHCAV-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.47
Rot. Bonds3

About 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 165180543) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID165180543
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C12H15N3O2S/c13-7-5-10-1-3-12(4-2-10)18(16,17)15-8-6-11(14)9-15/h1-4,11H,5-6,8-9,14H2
InChIKeyINGORAMAKAHCAV-UHFFFAOYSA-N
XLogP0.47
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
(3S)-1-(4-ethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993597
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile (CID 165180543) is 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)N2CCC(N)C2)cc1.
What is the InChIKey of 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is INGORAMAKAHCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-7-5-10-1-3-12(4-2-10)18(16,17)15-8-6-11(14)9-15/h1-4,11H,5-6,8-9,14H2.
What are the key properties of 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 165180543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).