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

C26H35BN2O5S — CID 20689408

IUPAC[4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccccc5)cc4)OCCO3)CC2)CC1
InChIInChI=1S/C26H35BN2O5S/c1-27(30)29-17-13-23(14-18-29)28-15-11-22(12-16-28)26(33-19-20-34-26)21-7-9-25(10-8-21)35(31,32)24-5-3-2-4-6-24/h2-10,22-23,30H,11-20H2,1H3
InChIKeyOWNVONHCDJHHOA-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.01
Rot. Bonds6

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

[4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 20689408) has the molecular formula C26H35BN2O5S and a molecular weight of 498.45 g/mol. Its IUPAC name is [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
PubChem CID20689408
Molecular FormulaC26H35BN2O5S
Molecular Weight498.45 g/mol
Exact Mass498.24
IUPAC Name[4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccccc5)cc4)OCCO3)CC2)CC1
InChIInChI=1S/C26H35BN2O5S/c1-27(30)29-17-13-23(14-18-29)28-15-11-22(12-16-28)26(33-19-20-34-26)21-7-9-25(10-8-21)35(31,32)24-5-3-2-4-6-24/h2-10,22-23,30H,11-20H2,1H3
InChIKeyOWNVONHCDJHHOA-UHFFFAOYSA-N
XLogP3.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid (CID 20689408) is [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccccc5)cc4)OCCO3)CC2)CC1.
What is the InChIKey of [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is OWNVONHCDJHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN2O5S/c1-27(30)29-17-13-23(14-18-29)28-15-11-22(12-16-28)26(33-19-20-34-26)21-7-9-25(10-8-21)35(31,32)24-5-3-2-4-6-24/h2-10,22-23,30H,11-20H2,1H3.
What are the key properties of [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid?
[4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 498.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 20689408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).