1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

C24H24Cl2N4O3S — CID 158456391

IUPAC1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C24H24Cl2N4O3S/c25-22-16-28-17-23(26)24(22)29-10-12-30(13-11-29)34(32,33)21-7-4-18(5-8-21)14-20(31)6-3-19-2-1-9-27-15-19/h1-2,4-5,7-9,15-17H,3,6,10-14H2
InChIKeyHEPSFMPGEZBCGQ-UHFFFAOYSA-N
MW519.45 g/mol
LogP4.04
Rot. Bonds8

About 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158456391) has the molecular formula C24H24Cl2N4O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158456391
Molecular FormulaC24H24Cl2N4O3S
Molecular Weight519.45 g/mol
Exact Mass518.09
IUPAC Name1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C24H24Cl2N4O3S/c25-22-16-28-17-23(26)24(22)29-10-12-30(13-11-29)34(32,33)21-7-4-18(5-8-21)14-20(31)6-3-19-2-1-9-27-15-19/h1-2,4-5,7-9,15-17H,3,6,10-14H2
InChIKeyHEPSFMPGEZBCGQ-UHFFFAOYSA-N
XLogP4.04
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one with MolForge

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Related Compounds

1-[4-[4-(7-Chloroquinolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 4780801
N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
CID 157063521
N-[(1S,2R)-2-(6-chloro-3-pyridinyl)-4-oxocyclohexyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 10973479
1-[4-(4-(3-Chlorophenyl)piperazin-1-ylsulphonyl)benzoyl]-4-(4-pyridyl)piperazine
CID 17915730
1-{[4-(4-Chlorophenyl)piperazin-1-yl]sulfonyl}-4-(5-chloropyridin-3-yl)butan-2-one
CID 21919402
[4-[4-(4-Chlorophenyl)phenyl]sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721810
1-[4-[[4-(3,5-Dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 24853162
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanone
CID 25187855
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-phenyl-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanone
CID 25188125
N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
CID 58116070
N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
CID 58116226
2,3-dichloro-N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
CID 58116249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (CID 158456391) is 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is HEPSFMPGEZBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3S/c25-22-16-28-17-23(26)24(22)29-10-12-30(13-11-29)34(32,33)21-7-4-18(5-8-21)14-20(31)6-3-19-2-1-9-27-15-19/h1-2,4-5,7-9,15-17H,3,6,10-14H2.
What are the key properties of 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 519.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158456391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).