2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole

C20H21FN3O3S+ — CID 8966508

IUPAC2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESO=S(=O)(c1cccc(F)c1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C20H20FN3O3S/c21-17-7-4-8-18(13-17)28(25,26)24-11-9-23(10-12-24)15-20-22-14-19(27-20)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1
InChIKeyMWBGPZOGCYHJLD-UHFFFAOYSA-O
MW402.47 g/mol
LogP1.57
Rot. Bonds5

About 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole (PubChem CID 8966508) has the molecular formula C20H21FN3O3S+ and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
PubChem CID8966508
Molecular FormulaC20H21FN3O3S+
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
SMILESO=S(=O)(c1cccc(F)c1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C20H20FN3O3S/c21-17-7-4-8-18(13-17)28(25,26)24-11-9-23(10-12-24)15-20-22-14-19(27-20)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1
InChIKeyMWBGPZOGCYHJLD-UHFFFAOYSA-O
XLogP1.57
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 26064309
2-[(3-fluorophenyl)sulfonylmethyl]-5-phenyl-1,3-oxazole
CID 75512661
5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
CID 8748661
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9036895
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530508
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
CID 2663722
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 46690874
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole (CID 8966508) is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole is O=S(=O)(c1cccc(F)c1)N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
The InChIKey is MWBGPZOGCYHJLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3O3S/c21-17-7-4-8-18(13-17)28(25,26)24-11-9-23(10-12-24)15-20-22-14-19(27-20)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1.
What are the key properties of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole?
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole has a molecular weight of 402.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 8966508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).