[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid

C18H23BClN3O3S — CID 123585914

IUPAC[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N(c2cccc(C)n2)S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H23BClN3O3S/c1-14-6-5-9-18(21-14)23(15-10-12-22(13-11-15)19(2)24)27(25,26)17-8-4-3-7-16(17)20/h3-9,15,24H,10-13H2,1-2H3
InChIKeyOBQJQCJDHWDTHF-UHFFFAOYSA-N
MW407.73 g/mol
LogP2.81
Rot. Bonds5

About [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid

[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid (PubChem CID 123585914) has the molecular formula C18H23BClN3O3S and a molecular weight of 407.73 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid
PubChem CID123585914
Molecular FormulaC18H23BClN3O3S
Molecular Weight407.73 g/mol
Exact Mass407.12
IUPAC Name[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N(c2cccc(C)n2)S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H23BClN3O3S/c1-14-6-5-9-18(21-14)23(15-10-12-22(13-11-15)19(2)24)27(25,26)17-8-4-3-7-16(17)20/h3-9,15,24H,10-13H2,1-2H3
InChIKeyOBQJQCJDHWDTHF-UHFFFAOYSA-N
XLogP2.81
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.73
LogP ≤ 52.81
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-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid (CID 123585914) is [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(N(c2cccc(C)n2)S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?
The InChIKey is OBQJQCJDHWDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClN3O3S/c1-14-6-5-9-18(21-14)23(15-10-12-22(13-11-15)19(2)24)27(25,26)17-8-4-3-7-16(17)20/h3-9,15,24H,10-13H2,1-2H3.
What are the key properties of [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?
[4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid has a molecular weight of 407.73 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)sulfonyl-(6-methyl-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123585914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).