1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine

C16H18ClN3O2S — CID 26945817

IUPAC1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-16-7-6-15(12-18-16)23(21,22)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyOKPNSSCDBMCCFP-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.24
Rot. Bonds4

About 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine

1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine (PubChem CID 26945817) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
PubChem CID26945817
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-16-7-6-15(12-18-16)23(21,22)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyOKPNSSCDBMCCFP-UHFFFAOYSA-N
XLogP2.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 31035968
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 8877841
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine
CID 110411379
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 35320218
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
4-(4-benzylpiperazin-1-yl)sulfonyl-N-methylpyridin-2-amine
CID 113228639

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine?
The IUPAC name of 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine (CID 26945817) is 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine is O=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine?
The InChIKey is OKPNSSCDBMCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-16-7-6-15(12-18-16)23(21,22)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine?
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine has a molecular weight of 351.86 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine is sourced from PubChem (CID 26945817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).