[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C20H23N3O4S — CID 110198960

IUPAC[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H23N3O4S/c24-20(22-11-4-5-12-22)19-13-17(27-16-7-6-10-21-14-16)15-23(19)28(25,26)18-8-2-1-3-9-18/h1-3,6-10,14,17,19H,4-5,11-13,15H2/t17-,19-/m0/s1
InChIKeyXVGIBXMAPMBHRE-HKUYNNGSSA-N
MW401.49 g/mol
LogP1.91
Rot. Bonds5

About [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110198960) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID110198960
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H23N3O4S/c24-20(22-11-4-5-12-22)19-13-17(27-16-7-6-10-21-14-16)15-23(19)28(25,26)18-8-2-1-3-9-18/h1-3,6-10,14,17,19H,4-5,11-13,15H2/t17-,19-/m0/s1
InChIKeyXVGIBXMAPMBHRE-HKUYNNGSSA-N
XLogP1.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-1-(benzenesulfonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196831
[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198972
[(2S,4S)-1-(pyridine-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198917
[(2S,4S)-1-(furan-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198919
[(2S,4S)-1-(4-methoxybenzoyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198878
[(2S,4S)-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198873
[(2R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yloxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196990
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902
[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198924
2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198898
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 169284615
[(2S,4S)-4-pyridin-3-yloxy-1-(quinoline-6-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198913

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 110198960) is [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1ccccc1)N1CCCC1.
What is the InChIKey of [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XVGIBXMAPMBHRE-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-20(22-11-4-5-12-22)19-13-17(27-16-7-6-10-21-14-16)15-23(19)28(25,26)18-8-2-1-3-9-18/h1-3,6-10,14,17,19H,4-5,11-13,15H2/t17-,19-/m0/s1.
What are the key properties of [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 401.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110198960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).