[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid

C18H22BClN2O3S — CID 20689423

IUPAC[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(Cc2ccc(S(=O)(=O)c3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C18H22BClN2O3S/c1-19(23)22-9-7-14(8-10-22)11-15-5-6-18(21-13-15)26(24,25)17-4-2-3-16(20)12-17/h2-6,12-14,23H,7-11H2,1H3
InChIKeyDEQXVPWYVRZZIA-UHFFFAOYSA-N
MW392.72 g/mol
LogP2.93
Rot. Bonds5

About [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid

[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid (PubChem CID 20689423) has the molecular formula C18H22BClN2O3S and a molecular weight of 392.72 g/mol. Its IUPAC name is [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid
PubChem CID20689423
Molecular FormulaC18H22BClN2O3S
Molecular Weight392.72 g/mol
Exact Mass392.11
IUPAC Name[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(Cc2ccc(S(=O)(=O)c3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C18H22BClN2O3S/c1-19(23)22-9-7-14(8-10-22)11-15-5-6-18(21-13-15)26(24,25)17-4-2-3-16(20)12-17/h2-6,12-14,23H,7-11H2,1H3
InChIKeyDEQXVPWYVRZZIA-UHFFFAOYSA-N
XLogP2.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid (CID 20689423) is [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(Cc2ccc(S(=O)(=O)c3cccc(Cl)c3)nc2)CC1.
What is the InChIKey of [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is DEQXVPWYVRZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BClN2O3S/c1-19(23)22-9-7-14(8-10-22)11-15-5-6-18(21-13-15)26(24,25)17-4-2-3-16(20)12-17/h2-6,12-14,23H,7-11H2,1H3.
What are the key properties of [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid?
[4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 392.72 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(3-chlorophenyl)sulfonyl-3-pyridinyl]methyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 20689423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).