1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

C17H18ClN3O3S2 — CID 7376533

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O3S2/c18-14-4-6-15(7-5-14)26(23,24)21-11-9-20(10-12-21)17(22)13-25-16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyPSJNHSPUQZHSEN-UHFFFAOYSA-N
MW411.94 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 7376533) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID7376533
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O3S2/c18-14-4-6-15(7-5-14)26(23,24)21-11-9-20(10-12-21)17(22)13-25-16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyPSJNHSPUQZHSEN-UHFFFAOYSA-N
XLogP2.36
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4-Chlorophenyl)sulfonyl)pyridine
CID 699459
1-(4-(4-Chlorobenzyl)piperazin-1-yl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)propan-1-one
CID 155518541
1-(4-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 977376
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]ethanone
CID 2102778
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4968405
N-methyl-N-phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16325496
N-phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide
CID 16328616
1-(4-Phenylpiperazin-1-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 891632
4-chloro-N-(2-methyl-1-(pyridin-2-ylthio)propan-2-yl)benzenesulfonamide
CID 1146903
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 2100102
1-(3-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 2197758
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7759435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 7376533) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is PSJNHSPUQZHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c18-14-4-6-15(7-5-14)26(23,24)21-11-9-20(10-12-21)17(22)13-25-16-3-1-2-8-19-16/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 411.94 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 7376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).