1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

C25H26ClN3O3S — CID 161404684

IUPAC1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H26ClN3O3S/c26-24-5-1-2-6-25(24)28-14-16-29(17-15-28)33(31,32)23-11-8-20(9-12-23)18-22(30)10-7-21-4-3-13-27-19-21/h1-6,8-9,11-13,19H,7,10,14-18H2
InChIKeyVURMAMQXGPHBPL-UHFFFAOYSA-N
MW484.02 g/mol
LogP3.99
Rot. Bonds8

About 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 161404684) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID161404684
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H26ClN3O3S/c26-24-5-1-2-6-25(24)28-14-16-29(17-15-28)33(31,32)23-11-8-20(9-12-23)18-22(30)10-7-21-4-3-13-27-19-21/h1-6,8-9,11-13,19H,7,10,14-18H2
InChIKeyVURMAMQXGPHBPL-UHFFFAOYSA-N
XLogP3.99
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 158456391
4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 158464067
1-[[1-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrrolidin-2-one
CID 159219434
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
N'-(pyridin-3-ylmethyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126689
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55982334
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147728755
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
CID 55590542

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one (CID 161404684) is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is VURMAMQXGPHBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c26-24-5-1-2-6-25(24)28-14-16-29(17-15-28)33(31,32)23-11-8-20(9-12-23)18-22(30)10-7-21-4-3-13-27-19-21/h1-6,8-9,11-13,19H,7,10,14-18H2.
What are the key properties of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 484.02 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 161404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).