4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide

C21H27F2N3O3S — CID 42389063

IUPAC4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1F
InChIInChI=1S/C21H27F2N3O3S/c1-2-29-21-9-8-17(16-19(21)23)30(27,28)24-10-5-11-25-12-14-26(15-13-25)20-7-4-3-6-18(20)22/h3-4,6-9,16,24H,2,5,10-15H2,1H3
InChIKeyOQNHRQTVIMXFJY-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.85
Rot. Bonds9

About 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42389063) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID42389063
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1F
InChIInChI=1S/C21H27F2N3O3S/c1-2-29-21-9-8-17(16-19(21)23)30(27,28)24-10-5-11-25-12-14-26(15-13-25)20-7-4-3-6-18(20)22/h3-4,6-9,16,24H,2,5,10-15H2,1H3
InChIKeyOQNHRQTVIMXFJY-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 92660738
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068
4-ethoxy-3-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110758038
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 20921822
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388898

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 42389063) is 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is OQNHRQTVIMXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-2-29-21-9-8-17(16-19(21)23)30(27,28)24-10-5-11-25-12-14-26(15-13-25)20-7-4-3-6-18(20)22/h3-4,6-9,16,24H,2,5,10-15H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42389063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).