1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

C18H20ClN3O3S — CID 35320218

IUPAC1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)c1
InChIInChI=1S/C18H20ClN3O3S/c1-14(23)16-3-2-4-17(11-16)26(24,25)22-9-7-21(8-10-22)13-15-5-6-18(19)20-12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyCHLUSLASFHXTRR-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.44
Rot. Bonds5

About 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 35320218) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID35320218
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)c1
InChIInChI=1S/C18H20ClN3O3S/c1-14(23)16-3-2-4-17(11-16)26(24,25)22-9-7-21(8-10-22)13-15-5-6-18(19)20-12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyCHLUSLASFHXTRR-UHFFFAOYSA-N
XLogP2.44
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 31035968
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylbenzamide
CID 25163092
1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 56550483
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 35320218) is 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)nc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is CHLUSLASFHXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-14(23)16-3-2-4-17(11-16)26(24,25)22-9-7-21(8-10-22)13-15-5-6-18(19)20-12-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 393.90 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 35320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).