[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide

C12H17N3O3S2 — CID 125161073

IUPAC[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C12H17N3O3S2/c13-20(17,18)9-10-3-6-15(7-10)12(16)8-19-11-1-4-14-5-2-11/h1-2,4-5,10H,3,6-9H2,(H2,13,17,18)/t10-/m1/s1
InChIKeyGVKJGBAMFLJXCA-SNVBAGLBSA-N
MW315.42 g/mol
LogP0.31
Rot. Bonds5

About [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide

[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 125161073) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID125161073
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C12H17N3O3S2/c13-20(17,18)9-10-3-6-15(7-10)12(16)8-19-11-1-4-14-5-2-11/h1-2,4-5,10H,3,6-9H2,(H2,13,17,18)/t10-/m1/s1
InChIKeyGVKJGBAMFLJXCA-SNVBAGLBSA-N
XLogP0.31
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 124847487
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
[1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 118768662
[(3S)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125179745
[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 125163683

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide (CID 125161073) is [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@@H]1CCN(C(=O)CSc2ccncc2)C1.
What is the InChIKey of [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GVKJGBAMFLJXCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c13-20(17,18)9-10-3-6-15(7-10)12(16)8-19-11-1-4-14-5-2-11/h1-2,4-5,10H,3,6-9H2,(H2,13,17,18)/t10-/m1/s1.
What are the key properties of [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide?
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 315.42 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 125161073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).