[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid

C21H26BNO5S — CID 20689402

IUPAC[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2(c3ccc(S(=O)(=O)c4ccccc4)cc3)OCCO2)CC1
InChIInChI=1S/C21H26BNO5S/c1-22(24)23-13-11-18(12-14-23)21(27-15-16-28-21)17-7-9-20(10-8-17)29(25,26)19-5-3-2-4-6-19/h2-10,18,24H,11-16H2,1H3
InChIKeyFJJNVDJBJKDJBE-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.54
Rot. Bonds5

About [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid

[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 20689402) has the molecular formula C21H26BNO5S and a molecular weight of 415.32 g/mol. Its IUPAC name is [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid
PubChem CID20689402
Molecular FormulaC21H26BNO5S
Molecular Weight415.32 g/mol
Exact Mass415.16
IUPAC Name[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2(c3ccc(S(=O)(=O)c4ccccc4)cc3)OCCO2)CC1
InChIInChI=1S/C21H26BNO5S/c1-22(24)23-13-11-18(12-14-23)21(27-15-16-28-21)17-7-9-20(10-8-17)29(25,26)19-5-3-2-4-6-19/h2-10,18,24H,11-16H2,1H3
InChIKeyFJJNVDJBJKDJBE-UHFFFAOYSA-N
XLogP2.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid (CID 20689402) is [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C2(c3ccc(S(=O)(=O)c4ccccc4)cc3)OCCO2)CC1.
What is the InChIKey of [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is FJJNVDJBJKDJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO5S/c1-22(24)23-13-11-18(12-14-23)21(27-15-16-28-21)17-7-9-20(10-8-17)29(25,26)19-5-3-2-4-6-19/h2-10,18,24H,11-16H2,1H3.
What are the key properties of [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid?
[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 415.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 20689402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).