[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid

C24H32BClN2O3S — CID 20689413

IUPAC[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIInChI=1S/C24H32BClN2O3S/c1-25(29)28-15-11-22(12-16-28)27-13-9-20(10-14-27)17-19-5-7-23(8-6-19)32(30,31)24-4-2-3-21(26)18-24/h2-8,18,20,22,29H,9-17H2,1H3
InChIKeyHXDHHSFGSXEVIU-UHFFFAOYSA-N
MW474.86 g/mol
LogP4.00
Rot. Bonds6

About [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid

[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 20689413) has the molecular formula C24H32BClN2O3S and a molecular weight of 474.86 g/mol. Its IUPAC name is [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
PubChem CID20689413
Molecular FormulaC24H32BClN2O3S
Molecular Weight474.86 g/mol
Exact Mass474.19
IUPAC Name[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIInChI=1S/C24H32BClN2O3S/c1-25(29)28-15-11-22(12-16-28)27-13-9-20(10-14-27)17-19-5-7-23(8-6-19)32(30,31)24-4-2-3-21(26)18-24/h2-8,18,20,22,29H,9-17H2,1H3
InChIKeyHXDHHSFGSXEVIU-UHFFFAOYSA-N
XLogP4.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
CID 91120549
[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid
CID 20689423
[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-(2,3-diaminophenyl)methanone
CID 10303331
3-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91814268
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
CID 11976725
3-chloro-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide;hydrochloride
CID 69420299
1-[3-(4-chlorophenyl)sulfonylphenyl]sulfonyl-4-methylpiperidine
CID 23820476
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea
CID 23587533
8-(3-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63764575
4-[(4-bromophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine
CID 20689417

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid (CID 20689413) is [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is HXDHHSFGSXEVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BClN2O3S/c1-25(29)28-15-11-22(12-16-28)27-13-9-20(10-14-27)17-19-5-7-23(8-6-19)32(30,31)24-4-2-3-21(26)18-24/h2-8,18,20,22,29H,9-17H2,1H3.
What are the key properties of [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 474.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 20689413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).