[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

C18H19F2N3O4S — CID 7670095

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H19F2N3O4S/c1-2-27-17-14(4-3-7-21-17)18(24)22-8-10-23(11-9-22)28(25,26)16-12-13(19)5-6-15(16)20/h3-7,12H,2,8-11H2,1H3
InChIKeyATGNECSFASSSGX-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.91
Rot. Bonds5

About [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (PubChem CID 7670095) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
PubChem CID7670095
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H19F2N3O4S/c1-2-27-17-14(4-3-7-21-17)18(24)22-8-10-23(11-9-22)28(25,26)16-12-13(19)5-6-15(16)20/h3-7,12H,2,8-11H2,1H3
InChIKeyATGNECSFASSSGX-UHFFFAOYSA-N
XLogP1.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (CID 7670095) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The InChIKey is ATGNECSFASSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-2-27-17-14(4-3-7-21-17)18(24)22-8-10-23(11-9-22)28(25,26)16-12-13(19)5-6-15(16)20/h3-7,12H,2,8-11H2,1H3.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone has a molecular weight of 411.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is sourced from PubChem (CID 7670095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).