[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C16H24BN3O7S2 — CID 11352121

IUPAC[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)N3CCC[C@H]3B(O)O)C2)cc1
InChIInChI=1S/C16H24BN3O7S2/c1-28(24,25)12-4-6-13(7-5-12)29(26,27)19-10-8-18-14(11-19)16(21)20-9-2-3-15(20)17(22)23/h4-7,14-15,18,22-23H,2-3,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyLIVLXTKPEWPUOI-GJZGRUSLSA-N
MW445.33 g/mol
LogP-1.94
Rot. Bonds5

About [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11352121) has the molecular formula C16H24BN3O7S2 and a molecular weight of 445.33 g/mol. Its IUPAC name is [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID11352121
Molecular FormulaC16H24BN3O7S2
Molecular Weight445.33 g/mol
Exact Mass445.11
IUPAC Name[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)N3CCC[C@H]3B(O)O)C2)cc1
InChIInChI=1S/C16H24BN3O7S2/c1-28(24,25)12-4-6-13(7-5-12)29(26,27)19-10-8-18-14(11-19)16(21)20-9-2-3-15(20)17(22)23/h4-7,14-15,18,22-23H,2-3,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyLIVLXTKPEWPUOI-GJZGRUSLSA-N
XLogP-1.94
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
CID 174594643
[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 89074571
(3S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-ol
CID 79031039
[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
CID 11281134
ethyl (2R)-4-[4-(diethylsulfamoyl)phenyl]sulfonylpiperazine-2-carboxylate
CID 162365458
(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 136588996
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 120572048
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
CID 56876762
N-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 22273336
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 11352121) is [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)N3CCC[C@H]3B(O)O)C2)cc1.
What is the InChIKey of [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is LIVLXTKPEWPUOI-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24BN3O7S2/c1-28(24,25)12-4-6-13(7-5-12)29(26,27)19-10-8-18-14(11-19)16(21)20-9-2-3-15(20)17(22)23/h4-7,14-15,18,22-23H,2-3,8-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 445.33 g/mol, XLogP of -1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11352121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).