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

C19H21F2N3O5S — CID 55996924

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
SMILESCOCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N3O5S/c1-28-11-12-29-18-15(3-2-6-22-18)19(25)23-7-9-24(10-8-23)30(26,27)14-4-5-16(20)17(21)13-14/h2-6,13H,7-12H2,1H3
InChIKeyOAYADNJPQNXCJP-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.53
Rot. Bonds7

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

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone (PubChem CID 55996924) has the molecular formula C19H21F2N3O5S and a molecular weight of 441.46 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
PubChem CID55996924
Molecular FormulaC19H21F2N3O5S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
SMILESCOCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N3O5S/c1-28-11-12-29-18-15(3-2-6-22-18)19(25)23-7-9-24(10-8-23)30(26,27)14-4-5-16(20)17(21)13-14/h2-6,13H,7-12H2,1H3
InChIKeyOAYADNJPQNXCJP-UHFFFAOYSA-N
XLogP1.53
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone (CID 55996924) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone is COCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The InChIKey is OAYADNJPQNXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S/c1-28-11-12-29-18-15(3-2-6-22-18)19(25)23-7-9-24(10-8-23)30(26,27)14-4-5-16(20)17(21)13-14/h2-6,13H,7-12H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone has a molecular weight of 441.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 55996924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).