[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid

C32H51B2N3O5S — CID 91120549

IUPAC[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
SMILESCB(O)N1CCC(=O)CC1.CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC2)CC1.CC
InChIInChI=1S/C24H33BN2O3S.C6H12BNO2.C2H6/c1-25(28)27-17-13-22(14-18-27)26-15-11-21(12-16-26)19-20-7-9-24(10-8-20)31(29,30)23-5-3-2-4-6-23;1-7(10)8-4-2-6(9)3-5-8;1-2/h2-10,21-22,28H,11-19H2,1H3;10H,2-5H2,1H3;1-2H3
InChIKeyZCUHWHWHWXDTSZ-UHFFFAOYSA-N
MW611.47 g/mol
LogP4.14
Rot. Bonds7

About [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid

[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid (PubChem CID 91120549) has the molecular formula C32H51B2N3O5S and a molecular weight of 611.47 g/mol. Its IUPAC name is [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid.

Molecular Properties

Compound Name[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
PubChem CID91120549
Molecular FormulaC32H51B2N3O5S
Molecular Weight611.47 g/mol
Exact Mass611.37
IUPAC Name[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid
SMILESCB(O)N1CCC(=O)CC1.CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC2)CC1.CC
InChIInChI=1S/C24H33BN2O3S.C6H12BNO2.C2H6/c1-25(28)27-17-13-22(14-18-27)26-15-11-21(12-16-26)19-20-7-9-24(10-8-20)31(29,30)23-5-3-2-4-6-23;1-7(10)8-4-2-6(9)3-5-8;1-2/h2-10,21-22,28H,11-19H2,1H3;10H,2-5H2,1H3;1-2H3
InChIKeyZCUHWHWHWXDTSZ-UHFFFAOYSA-N
XLogP4.14
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
CID 20689413
[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
4-(4-benzylpiperidin-1-yl)cyclohexan-1-amine
CID 62806898
6-benzylcyclodecan-1-one
CID 22319830
4-[(4-bromophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine
CID 20689417
4-benzyl-1-methylpiperidine;ethane
CID 142009767
2-(4-benzylpiperidin-1-yl)cyclopentan-1-one
CID 43794813
1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-cyclohexylpiperazine
CID 15392110
N-benzyl-3-(4-benzylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139846
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
CID 51834795

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The IUPAC name of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid (CID 91120549) is [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid.
What is the SMILES notation for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The canonical SMILES for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid is CB(O)N1CCC(=O)CC1.CB(O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4ccccc4)cc3)CC2)CC1.CC.
What is the InChIKey of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
The InChIKey is ZCUHWHWHWXDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O3S.C6H12BNO2.C2H6/c1-25(28)27-17-13-22(14-18-27)26-15-11-21(12-16-26)19-20-7-9-24(10-8-20)31(29,30)23-5-3-2-4-6-23;1-7(10)8-4-2-6(9)3-5-8;1-2/h2-10,21-22,28H,11-19H2,1H3;10H,2-5H2,1H3;1-2H3.
What are the key properties of [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid?
[4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid has a molecular weight of 611.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(benzenesulfonyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid;ethane;methyl-(4-oxopiperidin-1-yl)borinic acid is sourced from PubChem (CID 91120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).