[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C25H26FN3O5S — CID 30798513

IUPAC[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCc1ccncc1
InChIInChI=1S/C25H26FN3O5S/c1-2-33-24-17-20(3-8-23(24)34-18-19-9-11-27-12-10-19)25(30)28-13-15-29(16-14-28)35(31,32)22-6-4-21(26)5-7-22/h3-12,17H,2,13-16,18H2,1H3
InChIKeyPXHNHNJSJBGNPP-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.35
Rot. Bonds8

About [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 30798513) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID30798513
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCc1ccncc1
InChIInChI=1S/C25H26FN3O5S/c1-2-33-24-17-20(3-8-23(24)34-18-19-9-11-27-12-10-19)25(30)28-13-15-29(16-14-28)35(31,32)22-6-4-21(26)5-7-22/h3-12,17H,2,13-16,18H2,1H3
InChIKeyPXHNHNJSJBGNPP-UHFFFAOYSA-N
XLogP3.35
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55683741
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 34986251
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
(3,4-diethoxyphenyl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 90593103
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[4-[(2-ethoxy-3-pyridinyl)sulfonyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 167801103

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 30798513) is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCc1ccncc1.
What is the InChIKey of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PXHNHNJSJBGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-2-33-24-17-20(3-8-23(24)34-18-19-9-11-27-12-10-19)25(30)28-13-15-29(16-14-28)35(31,32)22-6-4-21(26)5-7-22/h3-12,17H,2,13-16,18H2,1H3.
What are the key properties of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 30798513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).