[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride

C15H23BClN3O5S — CID 11281134

IUPAC[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
SMILESCl.O=C(C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C15H22BN3O5S.ClH/c20-15(19-8-4-7-14(19)16(21)22)13-9-11(10-17-13)18-25(23,24)12-5-2-1-3-6-12;/h1-3,5-6,11,13-14,17-18,21-22H,4,7-10H2;1H/t11-,13?,14+;/m1./s1
InChIKeyVSDYPSAGJGQNTQ-WEVUIEQMSA-N
MW403.70 g/mol
LogP-0.88
Rot. Bonds5

About [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride

[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride (PubChem CID 11281134) has the molecular formula C15H23BClN3O5S and a molecular weight of 403.70 g/mol. Its IUPAC name is [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
PubChem CID11281134
Molecular FormulaC15H23BClN3O5S
Molecular Weight403.70 g/mol
Exact Mass403.11
IUPAC Name[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
SMILESCl.O=C(C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C15H22BN3O5S.ClH/c20-15(19-8-4-7-14(19)16(21)22)13-9-11(10-17-13)18-25(23,24)12-5-2-1-3-6-12;/h1-3,5-6,11,13-14,17-18,21-22H,4,7-10H2;1H/t11-,13?,14+;/m1./s1
InChIKeyVSDYPSAGJGQNTQ-WEVUIEQMSA-N
XLogP-0.88
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4S)-4-benzamidopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 143049705
N-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]benzenesulfonamide;hydrochloride
CID 119276101
benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride
CID 142774912
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11211207
N-(1,2-dimethylpiperidin-4-yl)benzenesulfonamide
CID 79032927
N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685431
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzenesulfonamide
CID 113225622
3-[3-(benzenesulfonamido)piperidin-1-yl]propanoic acid;hydrochloride
CID 56802015
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride?
The IUPAC name of [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride (CID 11281134) is [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride.
What is the SMILES notation for [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride?
The canonical SMILES for [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride is Cl.O=C(C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride?
The InChIKey is VSDYPSAGJGQNTQ-WEVUIEQMSA-N. The full InChI is InChI=1S/C15H22BN3O5S.ClH/c20-15(19-8-4-7-14(19)16(21)22)13-9-11(10-17-13)18-25(23,24)12-5-2-1-3-6-12;/h1-3,5-6,11,13-14,17-18,21-22H,4,7-10H2;1H/t11-,13?,14+;/m1./s1.
What are the key properties of [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride?
[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride has a molecular weight of 403.70 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride is sourced from PubChem (CID 11281134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).