1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

C18H21N3O3S — CID 27510115

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(9-8-16-5-4-10-19-15-16)20-11-13-21(14-12-20)25(23,24)17-6-2-1-3-7-17/h1-7,10,15H,8-9,11-14H2
InChIKeyJHDGAMVLTUSXLQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.55
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 27510115) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID27510115
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(9-8-16-5-4-10-19-15-16)20-11-13-21(14-12-20)25(23,24)17-6-2-1-3-7-17/h1-7,10,15H,8-9,11-14H2
InChIKeyJHDGAMVLTUSXLQ-UHFFFAOYSA-N
XLogP1.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
CID 46460569
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(pyridin-3-ylmethylamino)ethanone
CID 43816887
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 161404684
1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 120982459
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 27510115) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is JHDGAMVLTUSXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(9-8-16-5-4-10-19-15-16)20-11-13-21(14-12-20)25(23,24)17-6-2-1-3-7-17/h1-7,10,15H,8-9,11-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 359.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 27510115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).