1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine

C16H17ClFN3O2S — CID 31035968

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H17ClFN3O2S/c17-16-5-4-13(11-19-16)12-20-6-8-21(9-7-20)24(22,23)15-3-1-2-14(18)10-15/h1-5,10-11H,6-9,12H2
InChIKeyKJCWFRJXDMWNCY-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.38
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine

1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine (PubChem CID 31035968) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
PubChem CID31035968
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H17ClFN3O2S/c17-16-5-4-13(11-19-16)12-20-6-8-21(9-7-20)24(22,23)15-3-1-2-14(18)10-15/h1-5,10-11H,6-9,12H2
InChIKeyKJCWFRJXDMWNCY-UHFFFAOYSA-N
XLogP2.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.38
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-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 35320218
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine (CID 31035968) is 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine is O=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The InChIKey is KJCWFRJXDMWNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c17-16-5-4-13(11-19-16)12-20-6-8-21(9-7-20)24(22,23)15-3-1-2-14(18)10-15/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine has a molecular weight of 369.85 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 31035968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).