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

C22H27N3O3S — CID 44570920

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2/t19-,21-/m0/s1
InChIKeyZIMSQSWLTQZZMV-FPOVZHCZSA-N
MW413.54 g/mol
LogP2.46
Rot. Bonds4

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

[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 44570920) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID44570920
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2/t19-,21-/m0/s1
InChIKeyZIMSQSWLTQZZMV-FPOVZHCZSA-N
XLogP2.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3s,5r)-N-(2,2-Diphenylethyl)-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide
CID 11993712
Cyclohexylalanine derived inhibitor, 17
CID 23647715
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895826
1-(4-Pentyl-benzenesulfonyl)-4-piperidin-1-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10693592
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-dichlorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570764
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005
2-piperidin-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2697426
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
N-ethyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 6460526
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone (CID 44570920) is [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone is N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is ZIMSQSWLTQZZMV-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H27N3O3S/c23-19-13-15-24(16-19)22(26)21-8-4-5-14-25(21)29(27,28)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-3,6-7,9-12,19,21H,4-5,8,13-16,23H2/t19-,21-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).