[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone

C18H21N3O3S — CID 110364647

IUPAC[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(17-7-4-9-19-15-17)20-10-12-21(13-11-20)25(23,24)14-8-16-5-2-1-3-6-16/h1-7,9,15H,8,10-14H2
InChIKeyCXVHTWKLMVDWJA-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.41
Rot. Bonds5

About [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone

[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 110364647) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID110364647
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(17-7-4-9-19-15-17)20-10-12-21(13-11-20)25(23,24)14-8-16-5-2-1-3-6-16/h1-7,9,15H,8,10-14H2
InChIKeyCXVHTWKLMVDWJA-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
2-phenyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]ethanesulfonamide
CID 90521151
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
1-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]sulfonylpropyl]piperidine-4-carboxamide
CID 69358116
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 110364647) is [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is CXVHTWKLMVDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(17-7-4-9-19-15-17)20-10-12-21(13-11-20)25(23,24)14-8-16-5-2-1-3-6-16/h1-7,9,15H,8,10-14H2.
What are the key properties of [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110364647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).