[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone

C21H26N4O3S — CID 44570762

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C21H26N4O3S/c22-18-10-13-24(15-18)21(26)20-5-1-2-12-25(20)29(27,28)19-8-6-16(7-9-19)17-4-3-11-23-14-17/h3-4,6-9,11,14,18,20H,1-2,5,10,12-13,15,22H2/t18-,20-/m0/s1
InChIKeyYZRXKVGGMYFNIS-ICSRJNTNSA-N
MW414.53 g/mol
LogP1.85
Rot. Bonds4

About [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 44570762) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID44570762
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C21H26N4O3S/c22-18-10-13-24(15-18)21(26)20-5-1-2-12-25(20)29(27,28)19-8-6-16(7-9-19)17-4-3-11-23-14-17/h3-4,6-9,11,14,18,20H,1-2,5,10,12-13,15,22H2/t18-,20-/m0/s1
InChIKeyYZRXKVGGMYFNIS-ICSRJNTNSA-N
XLogP1.85
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone (CID 44570762) is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone is N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is YZRXKVGGMYFNIS-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26N4O3S/c22-18-10-13-24(15-18)21(26)20-5-1-2-12-25(20)29(27,28)19-8-6-16(7-9-19)17-4-3-11-23-14-17/h3-4,6-9,11,14,18,20H,1-2,5,10,12-13,15,22H2/t18-,20-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).