[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone

C18H21N3O3S — CID 2971179

IUPAC[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-15-5-7-17(8-6-15)25(23,24)21-12-10-20(11-13-21)18(22)16-4-3-9-19-14-16/h3-9,14H,2,10-13H2,1H3
InChIKeyHWYCEKZBTOIHGD-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.79
Rot. Bonds4

About [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone

[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 2971179) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID2971179
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-15-5-7-17(8-6-15)25(23,24)21-12-10-20(11-13-21)18(22)16-4-3-9-19-14-16/h3-9,14H,2,10-13H2,1H3
InChIKeyHWYCEKZBTOIHGD-UHFFFAOYSA-N
XLogP1.79
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone (CID 2971179) is [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone is CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is HWYCEKZBTOIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-15-5-7-17(8-6-15)25(23,24)21-12-10-20(11-13-21)18(22)16-4-3-9-19-14-16/h3-9,14H,2,10-13H2,1H3.
What are the key properties of [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone?
[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 2971179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).