[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid

C15H17BClN3O4S — CID 71463927

IUPAC[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(B(O)O)cn2)CC1
InChIInChI=1S/C15H17BClN3O4S/c17-13-2-4-14(5-3-13)25(23,24)20-9-7-19(8-10-20)15-6-1-12(11-18-15)16(21)22/h1-6,11,21-22H,7-10H2
InChIKeyJDAUUSKHFBENJG-UHFFFAOYSA-N
MW381.65 g/mol
LogP-0.07
Rot. Bonds4

About [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid

[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid (PubChem CID 71463927) has the molecular formula C15H17BClN3O4S and a molecular weight of 381.65 g/mol. Its IUPAC name is [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid
PubChem CID71463927
Molecular FormulaC15H17BClN3O4S
Molecular Weight381.65 g/mol
Exact Mass381.07
IUPAC Name[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(B(O)O)cn2)CC1
InChIInChI=1S/C15H17BClN3O4S/c17-13-2-4-14(5-3-13)25(23,24)20-9-7-19(8-10-20)15-6-1-12(11-18-15)16(21)22/h1-6,11,21-22H,7-10H2
InChIKeyJDAUUSKHFBENJG-UHFFFAOYSA-N
XLogP-0.07
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoxaline
CID 33370889
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
1-(3-chlorophenyl)-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 9282287
5-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1H-pyridazin-6-one
CID 26436355
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474150
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 23762678
5-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 122052854
1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid (CID 71463927) is [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid is O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(B(O)O)cn2)CC1.
What is the InChIKey of [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is JDAUUSKHFBENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClN3O4S/c17-13-2-4-14(5-3-13)25(23,24)20-9-7-19(8-10-20)15-6-1-12(11-18-15)16(21)22/h1-6,11,21-22H,7-10H2.
What are the key properties of [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid?
[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 381.65 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 71463927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).