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

C16H22BrN3O3S — CID 44570922

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrN3O3S/c17-12-4-6-14(7-5-12)24(22,23)20-9-2-1-3-15(20)16(21)19-10-8-13(18)11-19/h4-7,13,15H,1-3,8-11,18H2/t13-,15+/m1/s1
InChIKeyVCIQCNZAYARWAK-HIFRSBDPSA-N
MW416.34 g/mol
LogP1.55
Rot. Bonds3

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

[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 44570922) has the molecular formula C16H22BrN3O3S and a molecular weight of 416.34 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID44570922
Molecular FormulaC16H22BrN3O3S
Molecular Weight416.34 g/mol
Exact Mass415.06
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrN3O3S/c17-12-4-6-14(7-5-12)24(22,23)20-9-2-1-3-15(20)16(21)19-10-8-13(18)11-19/h4-7,13,15H,1-3,8-11,18H2/t13-,15+/m1/s1
InChIKeyVCIQCNZAYARWAK-HIFRSBDPSA-N
XLogP1.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone (CID 44570922) is [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone is N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is VCIQCNZAYARWAK-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H22BrN3O3S/c17-12-4-6-14(7-5-12)24(22,23)20-9-2-1-3-15(20)16(21)19-10-8-13(18)11-19/h4-7,13,15H,1-3,8-11,18H2/t13-,15+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 416.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).