[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

C20H20F2N2O4S — CID 43059571

IUPAC[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C20H20F2N2O4S/c1-2-14-28-16-8-6-15(7-9-16)20(25)23-10-12-24(13-11-23)29(26,27)19-17(21)4-3-5-18(19)22/h2-9H,1,10-14H2
InChIKeyCMVOPPLJXZMHMN-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.68
Rot. Bonds6

About [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 43059571) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
PubChem CID43059571
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C20H20F2N2O4S/c1-2-14-28-16-8-6-15(7-9-16)20(25)23-10-12-24(13-11-23)29(26,27)19-17(21)4-3-5-18(19)22/h2-9H,1,10-14H2
InChIKeyCMVOPPLJXZMHMN-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55570724
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 16581811
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 31927908
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 38522553
6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 166185922
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 43059571) is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1.
What is the InChIKey of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is CMVOPPLJXZMHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-2-14-28-16-8-6-15(7-9-16)20(25)23-10-12-24(13-11-23)29(26,27)19-17(21)4-3-5-18(19)22/h2-9H,1,10-14H2.
What are the key properties of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 422.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 43059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).